Molecule SMILES: O=CC1OC1C1CO1
Rotational constants A, B, C (GHz): 3.9469, 1.52951, 1.26222
Dipole moment mu (Debye): 3.7863
Isotropic polarizability alpha (Bohr^3): 59.06
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 938.7386
Zero-point vibrational energy (Hartree): 0.105118
Internal energy at 0 K (Hartree): -419.628932
Internal energy at 298.15 K (Hartree): -419.621472
Enthalpy at 298.15 K (Hartree): -419.620528
Free energy at 298.15 K (Hartree): -419.661509
Heat capacity at 298.15 K (cal/mol K): 26.091
Atomization energy at 0 K (kcal/mol): -1380.3296647731
Atomization energy at 298.15 K (kcal/mol): -1388.091323594
Atomization enthalpy at 298.15 K (kcal/mol): -1395.795879096
Atomization free energy at 298.15 K (kcal/mol): -1286.8741218941