Molecule SMILES: CC1OC(C=O)C1C=O
Rotational constants A, B, C (GHz): 1.91805, 1.78042, 1.2032
Dipole moment mu (Debye): 3.0395
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1074.8069
Zero-point vibrational energy (Hartree): 0.132571
Internal energy at 0 K (Hartree): -458.955323
Internal energy at 298.15 K (Hartree): -458.946171
Enthalpy at 298.15 K (Hartree): -458.945227
Free energy at 298.15 K (Hartree): -458.990341
Heat capacity at 298.15 K (cal/mol K): 31.939
Atomization energy at 0 K (kcal/mol): -1680.9522839301
Atomization energy at 298.15 K (kcal/mol): -1690.3184832641
Atomization enthalpy at 298.15 K (kcal/mol): -1699.801399272
Atomization free energy at 298.15 K (kcal/mol): -1566.530410343