Molecule SMILES: CC12CC3C(O1)C2C3=O
Rotational constants A, B, C (GHz): 3.22793, 1.54712, 1.42597
Dipole moment mu (Debye): 1.8965
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 963.5815
Zero-point vibrational energy (Hartree): 0.136358
Internal energy at 0 K (Hartree): -421.805196
Internal energy at 298.15 K (Hartree): -421.79814
Enthalpy at 298.15 K (Hartree): -421.797196
Free energy at 298.15 K (Hartree): -421.836405
Heat capacity at 298.15 K (cal/mol K): 28.553
Atomization energy at 0 K (kcal/mol): -1723.4220930501
Atomization energy at 298.15 K (kcal/mol): -1734.1041787571
Atomization enthalpy at 298.15 K (kcal/mol): -1743.587094765
Atomization free energy at 298.15 K (kcal/mol): -1606.8660613541