Molecule SMILES: CN1C2CC(C12)C(C)=O
Rotational constants A, B, C (GHz): 3.59727, 1.05458, 0.9874
Dipole moment mu (Debye): 3.0914
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1294.2551
Zero-point vibrational energy (Hartree): 0.16917
Internal energy at 0 K (Hartree): -403.117921
Internal energy at 298.15 K (Hartree): -403.108635
Enthalpy at 298.15 K (Hartree): -403.107691
Free energy at 298.15 K (Hartree): -403.152802
Heat capacity at 298.15 K (cal/mol K): 33.949
Atomization energy at 0 K (kcal/mol): -1907.0462866661
Atomization energy at 298.15 K (kcal/mol): -1918.9946855351
Atomization enthalpy at 298.15 K (kcal/mol): -1930.256589558
Atomization free energy at 298.15 K (kcal/mol): -1772.685942113