Molecule SMILES: O=C(OC1CC1)C1CO1
Rotational constants A, B, C (GHz): 3.24245, 1.0252, 0.87867
Dipole moment mu (Debye): 1.9743
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1343.0792
Zero-point vibrational energy (Hartree): 0.134179
Internal energy at 0 K (Hartree): -458.946388
Internal energy at 298.15 K (Hartree): -458.93765
Enthalpy at 298.15 K (Hartree): -458.936706
Free energy at 298.15 K (Hartree): -458.982019
Heat capacity at 298.15 K (cal/mol K): 30.874
Atomization energy at 0 K (kcal/mol): -1675.3454910151
Atomization energy at 298.15 K (kcal/mol): -1684.9714790751
Atomization enthalpy at 298.15 K (kcal/mol): -1694.454395083
Atomization free energy at 298.15 K (kcal/mol): -1561.308280445