Molecule SMILES: OC1CC1C(=O)C1CO1
Rotational constants A, B, C (GHz): 3.2286, 1.08133, 1.01199
Dipole moment mu (Debye): 1.9042
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1224.6471
Zero-point vibrational energy (Hartree): 0.134607
Internal energy at 0 K (Hartree): -458.937222
Internal energy at 298.15 K (Hartree): -458.928842
Enthalpy at 298.15 K (Hartree): -458.927898
Free energy at 298.15 K (Hartree): -458.97079
Heat capacity at 298.15 K (cal/mol K): 31.261
Atomization energy at 0 K (kcal/mol): -1669.5937435211
Atomization energy at 298.15 K (kcal/mol): -1679.444379803
Atomization enthalpy at 298.15 K (kcal/mol): -1688.927295811
Atomization free energy at 298.15 K (kcal/mol): -1554.261981884