Molecule SMILES: COCCC1(CO)CO1
Rotational constants A, B, C (GHz): 3.49648, 0.73804, 0.67935
Dipole moment mu (Debye): 1.1406
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3406
Electronic spatial extent r2 (Bohr^2): 1719.9192
Zero-point vibrational energy (Hartree): 0.180275
Internal energy at 0 K (Hartree): -461.324387
Internal energy at 298.15 K (Hartree): -461.314081
Enthalpy at 298.15 K (Hartree): -461.313136
Free energy at 298.15 K (Hartree): -461.360734
Heat capacity at 298.15 K (cal/mol K): 36.507
Atomization energy at 0 K (kcal/mol): -1911.8580256781
Atomization energy at 298.15 K (kcal/mol): -1924.0542906021
Atomization enthalpy at 298.15 K (kcal/mol): -1935.908563121
Atomization free energy at 298.15 K (kcal/mol): -1771.5281880081