Molecule SMILES: OC(C=O)C1CO1
Rotational constants A, B, C (GHz): 5.72788, 1.78521, 1.45072
Dipole moment mu (Debye): 1.3857
Isotropic polarizability alpha (Bohr^3): 50.82
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 792.288
Zero-point vibrational energy (Hartree): 0.099858
Internal energy at 0 K (Hartree): -381.56631
Internal energy at 298.15 K (Hartree): -381.559328
Enthalpy at 298.15 K (Hartree): -381.558384
Free energy at 298.15 K (Hartree): -381.597754
Heat capacity at 298.15 K (cal/mol K): 24.319
Atomization energy at 0 K (kcal/mol): -1244.881847123
Atomization energy at 298.15 K (kcal/mol): -1252.054274993
Atomization enthalpy at 298.15 K (kcal/mol): -1259.166461999
Atomization free energy at 298.15 K (kcal/mol): -1159.8424549521