Molecule SMILES: CC1OCC(=O)C1C
Rotational constants A, B, C (GHz): 2.6208, 2.19791, 1.44223
Dipole moment mu (Debye): 1.9277
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 915.1258
Zero-point vibrational energy (Hartree): 0.152926
Internal energy at 0 K (Hartree): -384.970477
Internal energy at 298.15 K (Hartree): -384.962324
Enthalpy at 298.15 K (Hartree): -384.961379
Free energy at 298.15 K (Hartree): -385.002895
Heat capacity at 298.15 K (cal/mol K): 30.292
Atomization energy at 0 K (kcal/mol): -1730.6428391131
Atomization energy at 298.15 K (kcal/mol): -1741.524472682
Atomization enthalpy at 298.15 K (kcal/mol): -1751.600384695
Atomization free energy at 298.15 K (kcal/mol): -1610.601622431