Molecule SMILES: CC12CC3C1N3C2=O
Rotational constants A, B, C (GHz): 2.96379, 2.74961, 1.85554
Dipole moment mu (Debye): 4.2372
Isotropic polarizability alpha (Bohr^3): 64
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 748.0975
Zero-point vibrational energy (Hartree): 0.118883
Internal energy at 0 K (Hartree): -362.62629
Internal energy at 298.15 K (Hartree): -362.61962
Enthalpy at 298.15 K (Hartree): -362.618675
Free energy at 298.15 K (Hartree): -362.656884
Heat capacity at 298.15 K (cal/mol K): 25.669
Atomization energy at 0 K (kcal/mol): -1503.076700263
Atomization energy at 298.15 K (kcal/mol): -1512.2232714471
Atomization enthalpy at 298.15 K (kcal/mol): -1520.520195445
Atomization free energy at 298.15 K (kcal/mol): -1401.8952665761