Molecule SMILES: CC1CCC(C)(O)C=C1
Rotational constants A, B, C (GHz): 3.12009, 1.12357, 1.02923
Dipole moment mu (Debye): 1.225
Isotropic polarizability alpha (Bohr^3): 88.22
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1314.6768
Zero-point vibrational energy (Hartree): 0.20531
Internal energy at 0 K (Hartree): -388.318839
Internal energy at 298.15 K (Hartree): -388.309219
Enthalpy at 298.15 K (Hartree): -388.308274
Free energy at 298.15 K (Hartree): -388.352568
Heat capacity at 298.15 K (cal/mol K): 37.776
Atomization energy at 0 K (kcal/mol): -2181.3856913581
Atomization energy at 298.15 K (kcal/mol): -2195.7907879621
Atomization enthalpy at 298.15 K (kcal/mol): -2208.831052491
Atomization free energy at 298.15 K (kcal/mol): -2026.5541206981