Molecule SMILES: OC1C=CC2(NC12)C=O
Rotational constants A, B, C (GHz): 4.01809, 1.20423, 1.0378
Dipole moment mu (Debye): 1.6067
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1120.5425
Zero-point vibrational energy (Hartree): 0.124569
Internal energy at 0 K (Hartree): -437.86818
Internal energy at 298.15 K (Hartree): -437.860481
Enthalpy at 298.15 K (Hartree): -437.859536
Free energy at 298.15 K (Hartree): -437.900445
Heat capacity at 298.15 K (cal/mol K): 29.497
Atomization energy at 0 K (kcal/mol): -1614.340948562
Atomization energy at 298.15 K (kcal/mol): -1623.7303657291
Atomization enthalpy at 298.15 K (kcal/mol): -1632.619658223
Atomization free energy at 298.15 K (kcal/mol): -1504.8249403371