Molecule SMILES: CC1CCOC(=O)C1C
Rotational constants A, B, C (GHz): 2.25158, 1.54787, 1.06381
Dipole moment mu (Debye): 4.3962
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1195.6437
Zero-point vibrational energy (Hartree): 0.183281
Internal energy at 0 K (Hartree): -424.279657
Internal energy at 298.15 K (Hartree): -424.270593
Enthalpy at 298.15 K (Hartree): -424.269649
Free energy at 298.15 K (Hartree): -424.313395
Heat capacity at 298.15 K (cal/mol K): 34.304
Atomization energy at 0 K (kcal/mol): -2020.4654008711
Atomization energy at 298.15 K (kcal/mol): -2033.4416594821
Atomization enthalpy at 298.15 K (kcal/mol): -2045.2965595101
Atomization free energy at 298.15 K (kcal/mol): -1878.754415892