Molecule SMILES: CC1(C(N)C1[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.62365, 1.21372, 1.12465
Dipole moment mu (Debye): 13.7132
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.1722
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.1701
Electronic spatial extent r2 (Bohr^2): 1181.1329
Zero-point vibrational energy (Hartree): 0.159001
Internal energy at 0 K (Hartree): -456.297347
Internal energy at 298.15 K (Hartree): -456.287981
Enthalpy at 298.15 K (Hartree): -456.287037
Free energy at 298.15 K (Hartree): -456.331593
Heat capacity at 298.15 K (cal/mol K): 34.924
Atomization energy at 0 K (kcal/mol): -1734.3576923931
Atomization energy at 298.15 K (kcal/mol): -1745.3660827801
Atomization enthalpy at 298.15 K (kcal/mol): -1756.034990798
Atomization free energy at 298.15 K (kcal/mol): -1605.72022992