Molecule SMILES: CC1(N)C[NH2+]C1C([O-])=O
Rotational constants A, B, C (GHz): 2.4261, 1.40414, 1.16581
Dipole moment mu (Debye): 4.4229
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1129.3516
Zero-point vibrational energy (Hartree): 0.159827
Internal energy at 0 K (Hartree): -456.357482
Internal energy at 298.15 K (Hartree): -456.348365
Enthalpy at 298.15 K (Hartree): -456.347421
Free energy at 298.15 K (Hartree): -456.3915
Heat capacity at 298.15 K (cal/mol K): 34.092
Atomization energy at 0 K (kcal/mol): -1772.0929461081
Atomization energy at 298.15 K (kcal/mol): -1783.2575862361
Atomization enthalpy at 298.15 K (kcal/mol): -1793.926494254
Atomization free energy at 298.15 K (kcal/mol): -1643.312411583