Molecule SMILES: CC1OCCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.27848, 1.71267, 1.0294
Dipole moment mu (Debye): 3.6443
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0846
HOMO-LUMO gap (Hartree): 0.1535
Electronic spatial extent r2 (Bohr^2): 1129.2062
Zero-point vibrational energy (Hartree): 0.134662
Internal energy at 0 K (Hartree): -458.991978
Internal energy at 298.15 K (Hartree): -458.983394
Enthalpy at 298.15 K (Hartree): -458.98245
Free energy at 298.15 K (Hartree): -459.025966
Heat capacity at 298.15 K (cal/mol K): 31.293
Atomization energy at 0 K (kcal/mol): -1703.9536263251
Atomization energy at 298.15 K (kcal/mol): -1713.676250771
Atomization enthalpy at 298.15 K (kcal/mol): -1723.159166779
Atomization free energy at 298.15 K (kcal/mol): -1588.885418468