Molecule SMILES: CC1OC11CC(=O)C=C1
Rotational constants A, B, C (GHz): 3.63593, 1.13548, 0.9683
Dipole moment mu (Debye): 3.185
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1220.7449
Zero-point vibrational energy (Hartree): 0.135031
Internal energy at 0 K (Hartree): -421.848917
Internal energy at 298.15 K (Hartree): -421.840811
Enthalpy at 298.15 K (Hartree): -421.839867
Free energy at 298.15 K (Hartree): -421.881787
Heat capacity at 298.15 K (cal/mol K): 30.704
Atomization energy at 0 K (kcal/mol): -1750.857414039
Atomization energy at 298.15 K (kcal/mol): -1760.8806152961
Atomization enthalpy at 298.15 K (kcal/mol): -1770.363531304
Atomization free energy at 298.15 K (kcal/mol): -1635.343674792