Molecule SMILES: CC(C1C[NH2+]1)C([O-])=O
Rotational constants A, B, C (GHz): 2.96407, 1.86557, 1.32153
Dipole moment mu (Debye): 5.9641
Isotropic polarizability alpha (Bohr^3): 63.93
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 944.2021
Zero-point vibrational energy (Hartree): 0.142457
Internal energy at 0 K (Hartree): -401.016234
Internal energy at 298.15 K (Hartree): -401.008293
Enthalpy at 298.15 K (Hartree): -401.007349
Free energy at 298.15 K (Hartree): -401.048831
Heat capacity at 298.15 K (cal/mol K): 29.221
Atomization energy at 0 K (kcal/mol): -1610.7515970821
Atomization energy at 298.15 K (kcal/mol): -1620.8770823061
Atomization enthalpy at 298.15 K (kcal/mol): -1630.360625823
Atomization free energy at 298.15 K (kcal/mol): -1497.200078478