Molecule SMILES: CN1C2CC1(C2)C=O
Rotational constants A, B, C (GHz): 3.21724, 1.88906, 1.53546
Dipole moment mu (Debye): 2.1956
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 883.6595
Zero-point vibrational energy (Hartree): 0.14123
Internal energy at 0 K (Hartree): -363.787919
Internal energy at 298.15 K (Hartree): -363.780369
Enthalpy at 298.15 K (Hartree): -363.779425
Free energy at 298.15 K (Hartree): -363.819933
Heat capacity at 298.15 K (cal/mol K): 28.241
Atomization energy at 0 K (kcal/mol): -1604.15773251
Atomization energy at 298.15 K (kcal/mol): -1614.5292012621
Atomization enthalpy at 298.15 K (kcal/mol): -1624.012744779
Atomization free energy at 298.15 K (kcal/mol): -1490.496399831