Molecule SMILES: OC1CC2(O)C1OC2=O
Rotational constants A, B, C (GHz): 2.64436, 1.56001, 1.20918
Dipole moment mu (Debye): 3.9193
Isotropic polarizability alpha (Bohr^3): 61.28
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1015.4115
Zero-point vibrational energy (Hartree): 0.11133
Internal energy at 0 K (Hartree): -494.893332
Internal energy at 298.15 K (Hartree): -494.885231
Enthalpy at 298.15 K (Hartree): -494.884287
Free energy at 298.15 K (Hartree): -494.926111
Heat capacity at 298.15 K (cal/mol K): 30.097
Atomization energy at 0 K (kcal/mol): -1505.7191406621
Atomization energy at 298.15 K (kcal/mol): -1513.967118958
Atomization enthalpy at 298.15 K (kcal/mol): -1522.264042956
Atomization free energy at 298.15 K (kcal/mol): -1403.007212524