Molecule SMILES: CC1C[NH2+]CC1C([O-])=O
Rotational constants A, B, C (GHz): 2.25746, 1.59343, 1.23923
Dipole moment mu (Debye): 5.795
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1095.4721
Zero-point vibrational energy (Hartree): 0.173492
Internal energy at 0 K (Hartree): -440.331594
Internal energy at 298.15 K (Hartree): -440.32314
Enthalpy at 298.15 K (Hartree): -440.322196
Free energy at 298.15 K (Hartree): -440.364919
Heat capacity at 298.15 K (cal/mol K): 32.14
Atomization energy at 0 K (kcal/mol): -1904.4521644601
Atomization energy at 298.15 K (kcal/mol): -1916.9220233081
Atomization enthalpy at 298.15 K (kcal/mol): -1928.1839273311
Atomization free energy at 298.15 K (kcal/mol): -1768.8593922311