Molecule SMILES: O=CC1COCC1C=O
Rotational constants A, B, C (GHz): 1.97783, 1.63009, 1.02633
Dipole moment mu (Debye): 3.0264
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1149.2046
Zero-point vibrational energy (Hartree): 0.134618
Internal energy at 0 K (Hartree): -458.974562
Internal energy at 298.15 K (Hartree): -458.965868
Enthalpy at 298.15 K (Hartree): -458.964923
Free energy at 298.15 K (Hartree): -459.009759
Heat capacity at 298.15 K (cal/mol K): 30.206
Atomization energy at 0 K (kcal/mol): -1693.0249295811
Atomization energy at 298.15 K (kcal/mol): -1702.678528037
Atomization enthalpy at 298.15 K (kcal/mol): -1712.160816536
Atomization free energy at 298.15 K (kcal/mol): -1578.715380105