Molecule SMILES: CC12CC3CN1C23C=O
Rotational constants A, B, C (GHz): 2.55167, 1.69795, 1.33709
Dipole moment mu (Debye): 3.9247
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1017.4407
Zero-point vibrational energy (Hartree): 0.147139
Internal energy at 0 K (Hartree): -401.897819
Internal energy at 298.15 K (Hartree): -401.889803
Enthalpy at 298.15 K (Hartree): -401.888858
Free energy at 298.15 K (Hartree): -401.930274
Heat capacity at 298.15 K (cal/mol K): 30.476
Atomization energy at 0 K (kcal/mol): -1769.2729206621
Atomization energy at 298.15 K (kcal/mol): -1780.241150473
Atomization enthalpy at 298.15 K (kcal/mol): -1790.316434977
Atomization free energy at 298.15 K (kcal/mol): -1646.7612010471