Molecule SMILES: O=CC1OC1C1CCO1
Rotational constants A, B, C (GHz): 3.16177, 1.20047, 1.006
Dipole moment mu (Debye): 3.9492
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1189.0831
Zero-point vibrational energy (Hartree): 0.134442
Internal energy at 0 K (Hartree): -458.921697
Internal energy at 298.15 K (Hartree): -458.913192
Enthalpy at 298.15 K (Hartree): -458.912248
Free energy at 298.15 K (Hartree): -458.956466
Heat capacity at 298.15 K (cal/mol K): 29.91
Atomization energy at 0 K (kcal/mol): -1659.8516662961
Atomization energy at 298.15 K (kcal/mol): -1669.623863953
Atomization enthalpy at 298.15 K (kcal/mol): -1679.106779961
Atomization free energy at 298.15 K (kcal/mol): -1545.273542968