Molecule SMILES: OC12CC3C1CC2C3=O
Rotational constants A, B, C (GHz): 3.01693, 1.67149, 1.48923
Dipole moment mu (Debye): 2.2764
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 927.1901
Zero-point vibrational energy (Hartree): 0.137064
Internal energy at 0 K (Hartree): -421.807508
Internal energy at 298.15 K (Hartree): -421.800519
Enthalpy at 298.15 K (Hartree): -421.799574
Free energy at 298.15 K (Hartree): -421.838527
Heat capacity at 298.15 K (cal/mol K): 28.665
Atomization energy at 0 K (kcal/mol): -1724.8728938581
Atomization energy at 298.15 K (kcal/mol): -1735.597022668
Atomization enthalpy at 298.15 K (kcal/mol): -1745.079311167
Atomization free energy at 298.15 K (kcal/mol): -1608.1976354521