Molecule SMILES: CC1(C)[NH2+]CC1C([O-])=O
Rotational constants A, B, C (GHz): 2.57107, 1.31651, 1.22377
Dipole moment mu (Debye): 5.4266
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1142.0865
Zero-point vibrational energy (Hartree): 0.171009
Internal energy at 0 K (Hartree): -440.308183
Internal energy at 298.15 K (Hartree): -440.299219
Enthalpy at 298.15 K (Hartree): -440.298275
Free energy at 298.15 K (Hartree): -440.341425
Heat capacity at 298.15 K (cal/mol K): 34.487
Atomization energy at 0 K (kcal/mol): -1889.7615512611
Atomization energy at 298.15 K (kcal/mol): -1901.9113805191
Atomization enthalpy at 298.15 K (kcal/mol): -1913.173284542
Atomization free energy at 298.15 K (kcal/mol): -1754.1166957851