Molecule SMILES: CCC1OC1(C=O)C=O
Rotational constants A, B, C (GHz): 2.63595, 1.13079, 0.90609
Dipole moment mu (Debye): 2.8426
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1313.2021
Zero-point vibrational energy (Hartree): 0.131811
Internal energy at 0 K (Hartree): -458.959583
Internal energy at 298.15 K (Hartree): -458.950007
Enthalpy at 298.15 K (Hartree): -458.949063
Free energy at 298.15 K (Hartree): -458.994486
Heat capacity at 298.15 K (cal/mol K): 33.319
Atomization energy at 0 K (kcal/mol): -1683.6254722701
Atomization energy at 298.15 K (kcal/mol): -1692.7256077881
Atomization enthalpy at 298.15 K (kcal/mol): -1702.2085237961
Atomization free energy at 298.15 K (kcal/mol): -1569.131435148