Molecule SMILES: CC12NC1C1CC2C1=O
Rotational constants A, B, C (GHz): 2.73747, 1.76383, 1.41473
Dipole moment mu (Debye): 2.2877
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 967.9342
Zero-point vibrational energy (Hartree): 0.149031
Internal energy at 0 K (Hartree): -401.917651
Internal energy at 298.15 K (Hartree): -401.910363
Enthalpy at 298.15 K (Hartree): -401.909419
Free energy at 298.15 K (Hartree): -401.949079
Heat capacity at 298.15 K (cal/mol K): 29.601
Atomization energy at 0 K (kcal/mol): -1781.71767915
Atomization energy at 298.15 K (kcal/mol): -1793.1427355131
Atomization enthalpy at 298.15 K (kcal/mol): -1803.218647526
Atomization free energy at 298.15 K (kcal/mol): -1658.561507792