Molecule SMILES: CC1CC(C)(O)C(C)=C1
Rotational constants A, B, C (GHz): 2.33652, 1.31887, 1.06361
Dipole moment mu (Debye): 1.465
Isotropic polarizability alpha (Bohr^3): 88.22
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1290.6888
Zero-point vibrational energy (Hartree): 0.203833
Internal energy at 0 K (Hartree): -388.320466
Internal energy at 298.15 K (Hartree): -388.310245
Enthalpy at 298.15 K (Hartree): -388.309301
Free energy at 298.15 K (Hartree): -388.354857
Heat capacity at 298.15 K (cal/mol K): 39.136
Atomization energy at 0 K (kcal/mol): -2182.4066485011
Atomization energy at 298.15 K (kcal/mol): -2196.4346121961
Atomization enthalpy at 298.15 K (kcal/mol): -2209.475504234
Atomization free energy at 298.15 K (kcal/mol): -2027.990488799