Molecule SMILES: CC1=CCC2(CO)OC12
Rotational constants A, B, C (GHz): 4.15104, 1.06428, 0.94626
Dipole moment mu (Debye): 1.9314
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1284.2665
Zero-point vibrational energy (Hartree): 0.158399
Internal energy at 0 K (Hartree): -423.019053
Internal energy at 298.15 K (Hartree): -423.010258
Enthalpy at 298.15 K (Hartree): -423.009314
Free energy at 298.15 K (Hartree): -423.052631
Heat capacity at 298.15 K (cal/mol K): 33.174
Atomization energy at 0 K (kcal/mol): -1857.2766653491
Atomization energy at 298.15 K (kcal/mol): -1868.6446183931
Atomization enthalpy at 298.15 K (kcal/mol): -1879.3135264111
Atomization free energy at 298.15 K (kcal/mol): -1728.8362407021