Molecule SMILES: CC12CC3C1NC23C=O
Rotational constants A, B, C (GHz): 2.61775, 1.47811, 1.39544
Dipole moment mu (Debye): 3.5942
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1034.9485
Zero-point vibrational energy (Hartree): 0.146821
Internal energy at 0 K (Hartree): -401.866491
Internal energy at 298.15 K (Hartree): -401.85849
Enthalpy at 298.15 K (Hartree): -401.857546
Free energy at 298.15 K (Hartree): -401.898987
Heat capacity at 298.15 K (cal/mol K): 30.681
Atomization energy at 0 K (kcal/mol): -1749.61431871
Atomization energy at 298.15 K (kcal/mol): -1760.5919611561
Atomization enthalpy at 298.15 K (kcal/mol): -1770.667873169
Atomization free energy at 298.15 K (kcal/mol): -1627.128326964