Molecule SMILES: OCCC1C(O)C1C=O
Rotational constants A, B, C (GHz): 2.71829, 0.8364, 0.74399
Dipole moment mu (Debye): 2.9008
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1554.6592
Zero-point vibrational energy (Hartree): 0.156974
Internal energy at 0 K (Hartree): -460.143001
Internal energy at 298.15 K (Hartree): -460.132958
Enthalpy at 298.15 K (Hartree): -460.132014
Free energy at 298.15 K (Hartree): -460.178958
Heat capacity at 298.15 K (cal/mol K): 35.573
Atomization energy at 0 K (kcal/mol): -1798.3792981181
Atomization energy at 298.15 K (kcal/mol): -1808.963492421
Atomization enthalpy at 298.15 K (kcal/mol): -1819.632400439
Atomization free energy at 298.15 K (kcal/mol): -1671.17569371