Molecule SMILES: OCCC1CC(=O)CO1
Rotational constants A, B, C (GHz): 3.63591, 0.8264, 0.79854
Dipole moment mu (Debye): 2.5529
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1481.5673
Zero-point vibrational energy (Hartree): 0.158095
Internal energy at 0 K (Hartree): -460.177796
Internal energy at 298.15 K (Hartree): -460.168556
Enthalpy at 298.15 K (Hartree): -460.167612
Free energy at 298.15 K (Hartree): -460.212857
Heat capacity at 298.15 K (cal/mol K): 33.256
Atomization energy at 0 K (kcal/mol): -1820.2134737731
Atomization energy at 298.15 K (kcal/mol): -1831.3015578031
Atomization enthalpy at 298.15 K (kcal/mol): -1841.9704658211
Atomization free energy at 298.15 K (kcal/mol): -1692.4476213011