Molecule SMILES: CC1C2OCCC2C1=O
Rotational constants A, B, C (GHz): 2.3028, 1.78653, 1.30198
Dipole moment mu (Debye): 1.7401
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1038.9284
Zero-point vibrational energy (Hartree): 0.159769
Internal energy at 0 K (Hartree): -423.044623
Internal energy at 298.15 K (Hartree): -423.036404
Enthalpy at 298.15 K (Hartree): -423.03546
Free energy at 298.15 K (Hartree): -423.077638
Heat capacity at 298.15 K (cal/mol K): 30.95
Atomization energy at 0 K (kcal/mol): -1873.3220704791
Atomization energy at 298.15 K (kcal/mol): -1885.051468707
Atomization enthalpy at 298.15 K (kcal/mol): -1895.720376725
Atomization free energy at 298.15 K (kcal/mol): -1744.528358265