Molecule SMILES: CC(C([O-])=O)C1([NH3+])CC1
Rotational constants A, B, C (GHz): 2.43216, 1.21979, 1.17443
Dipole moment mu (Debye): 6.1871
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1194.6166
Zero-point vibrational energy (Hartree): 0.170744
Internal energy at 0 K (Hartree): -440.31078
Internal energy at 298.15 K (Hartree): -440.301423
Enthalpy at 298.15 K (Hartree): -440.300479
Free energy at 298.15 K (Hartree): -440.344827
Heat capacity at 298.15 K (cal/mol K): 35.491
Atomization energy at 0 K (kcal/mol): -1891.3911921341
Atomization energy at 298.15 K (kcal/mol): -1903.294410355
Atomization enthalpy at 298.15 K (kcal/mol): -1914.556314378
Atomization free energy at 298.15 K (kcal/mol): -1756.2514814031