Molecule SMILES: COC1C2C(C)C2C1=O
Rotational constants A, B, C (GHz): 2.25078, 1.50184, 1.21478
Dipole moment mu (Debye): 2.3032
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1132.6338
Zero-point vibrational energy (Hartree): 0.157692
Internal energy at 0 K (Hartree): -423.004352
Internal energy at 298.15 K (Hartree): -422.995268
Enthalpy at 298.15 K (Hartree): -422.994324
Free energy at 298.15 K (Hartree): -423.038291
Heat capacity at 298.15 K (cal/mol K): 33.26
Atomization energy at 0 K (kcal/mol): -1848.0516555401
Atomization energy at 298.15 K (kcal/mol): -1859.2382584831
Atomization enthalpy at 298.15 K (kcal/mol): -1869.907166501
Atomization free energy at 298.15 K (kcal/mol): -1719.837761642