Molecule SMILES: COC12CC(C1)C2C=O
Rotational constants A, B, C (GHz): 2.81286, 1.29871, 1.09565
Dipole moment mu (Debye): 2.8612
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1172.3991
Zero-point vibrational energy (Hartree): 0.158043
Internal energy at 0 K (Hartree): -422.973288
Internal energy at 298.15 K (Hartree): -422.964635
Enthalpy at 298.15 K (Hartree): -422.963691
Free energy at 298.15 K (Hartree): -423.007131
Heat capacity at 298.15 K (cal/mol K): 31.971
Atomization energy at 0 K (kcal/mol): -1828.5587159641
Atomization energy at 298.15 K (kcal/mol): -1840.015775286
Atomization enthalpy at 298.15 K (kcal/mol): -1850.684683304
Atomization free energy at 298.15 K (kcal/mol): -1700.284581202