Molecule SMILES: COCCC(C)(O)CO
Rotational constants A, B, C (GHz): 4.07664, 0.66251, 0.65263
Dipole moment mu (Debye): 1.7231
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1831.9047
Zero-point vibrational energy (Hartree): 0.202149
Internal energy at 0 K (Hartree): -462.549044
Internal energy at 298.15 K (Hartree): -462.537466
Enthalpy at 298.15 K (Hartree): -462.536522
Free energy at 298.15 K (Hartree): -462.586168
Heat capacity at 298.15 K (cal/mol K): 41.234
Atomization energy at 0 K (kcal/mol): -2052.4896951771
Atomization energy at 298.15 K (kcal/mol): -2065.6648741411
Atomization enthalpy at 298.15 K (kcal/mol): -2078.705766179
Atomization free energy at 298.15 K (kcal/mol): -1899.276470228