Molecule SMILES: OC1CC(=O)C1OC=O
Rotational constants A, B, C (GHz): 2.71468, 1.23562, 0.95982
Dipole moment mu (Debye): 4.2834
Isotropic polarizability alpha (Bohr^3): 63.51
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1190.1713
Zero-point vibrational energy (Hartree): 0.109666
Internal energy at 0 K (Hartree): -494.912504
Internal energy at 298.15 K (Hartree): -494.903677
Enthalpy at 298.15 K (Hartree): -494.902732
Free energy at 298.15 K (Hartree): -494.947023
Heat capacity at 298.15 K (cal/mol K): 30.779
Atomization energy at 0 K (kcal/mol): -1517.7497432101
Atomization energy at 298.15 K (kcal/mol): -1525.542149972
Atomization enthalpy at 298.15 K (kcal/mol): -1533.838446461
Atomization free energy at 298.15 K (kcal/mol): -1416.129680732