Molecule SMILES: COC1(CC1C)C=O
Rotational constants A, B, C (GHz): 2.90441, 1.68873, 1.34747
Dipole moment mu (Debye): 2.8942
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 995.0946
Zero-point vibrational energy (Hartree): 0.151006
Internal energy at 0 K (Hartree): -384.929686
Internal energy at 298.15 K (Hartree): -384.920727
Enthalpy at 298.15 K (Hartree): -384.919783
Free energy at 298.15 K (Hartree): -384.962959
Heat capacity at 298.15 K (cal/mol K): 32.109
Atomization energy at 0 K (kcal/mol): -1705.0461194941
Atomization energy at 298.15 K (kcal/mol): -1715.421980809
Atomization enthalpy at 298.15 K (kcal/mol): -1725.498520331
Atomization free energy at 298.15 K (kcal/mol): -1585.541423007