Molecule SMILES: OCCC1(CC=O)CO1
Rotational constants A, B, C (GHz): 3.15618, 0.81818, 0.71181
Dipole moment mu (Debye): 2.1956
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1575.1748
Zero-point vibrational energy (Hartree): 0.155755
Internal energy at 0 K (Hartree): -460.140029
Internal energy at 298.15 K (Hartree): -460.129893
Enthalpy at 298.15 K (Hartree): -460.128949
Free energy at 298.15 K (Hartree): -460.176536
Heat capacity at 298.15 K (cal/mol K): 35.185
Atomization energy at 0 K (kcal/mol): -1796.5143413701
Atomization energy at 298.15 K (kcal/mol): -1807.0401773361
Atomization enthalpy at 298.15 K (kcal/mol): -1817.709085354
Atomization free energy at 298.15 K (kcal/mol): -1669.655866912