Molecule SMILES: c1c(oc(=O)[nH]1)CCO
Rotational constants A, B, C (GHz): 4.45474, 0.82521, 0.72941
Dipole moment mu (Debye): 3.6492
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1486.171
Zero-point vibrational energy (Hartree): 0.124407
Internal energy at 0 K (Hartree): -475.07367
Internal energy at 298.15 K (Hartree): -475.064994
Enthalpy at 298.15 K (Hartree): -475.06405
Free energy at 298.15 K (Hartree): -475.107899
Heat capacity at 298.15 K (cal/mol K): 31.109
Atomization energy at 0 K (kcal/mol): -1606.6119202091
Atomization energy at 298.15 K (kcal/mol): -1615.3876335741
Atomization enthalpy at 298.15 K (kcal/mol): -1624.2775535771
Atomization free energy at 298.15 K (kcal/mol): -1498.072315988