Molecule SMILES: COCCC(O)CCO
Rotational constants A, B, C (GHz): 5.67952, 0.49342, 0.46901
Dipole moment mu (Debye): 1.0156
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 2346.1707
Zero-point vibrational energy (Hartree): 0.202588
Internal energy at 0 K (Hartree): -462.543091
Internal energy at 298.15 K (Hartree): -462.531358
Enthalpy at 298.15 K (Hartree): -462.530414
Free energy at 298.15 K (Hartree): -462.581247
Heat capacity at 298.15 K (cal/mol K): 40.387
Atomization energy at 0 K (kcal/mol): -2048.7541341001
Atomization energy at 298.15 K (kcal/mol): -2061.832049169
Atomization enthalpy at 298.15 K (kcal/mol): -2074.872941207
Atomization free energy at 298.15 K (kcal/mol): -1896.188498439