Molecule SMILES: ON=C1CC2(NC12)C=O
Rotational constants A, B, C (GHz): 3.64021, 1.03746, 0.88831
Dipole moment mu (Debye): 2.2091
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1257.7705
Zero-point vibrational energy (Hartree): 0.111
Internal energy at 0 K (Hartree): -453.858444
Internal energy at 298.15 K (Hartree): -453.850314
Enthalpy at 298.15 K (Hartree): -453.84937
Free energy at 298.15 K (Hartree): -453.891475
Heat capacity at 298.15 K (cal/mol K): 30.115
Atomization energy at 0 K (kcal/mol): -1459.627349594
Atomization energy at 298.15 K (kcal/mol): -1467.857130129
Atomization enthalpy at 298.15 K (kcal/mol): -1476.154054127
Atomization free energy at 298.15 K (kcal/mol): -1356.9693872301