Molecule SMILES: COCCCC(O)CO
Rotational constants A, B, C (GHz): 6.30449, 0.46923, 0.45071
Dipole moment mu (Debye): 2.9146
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 2426.3635
Zero-point vibrational energy (Hartree): 0.203218
Internal energy at 0 K (Hartree): -462.546124
Internal energy at 298.15 K (Hartree): -462.534761
Enthalpy at 298.15 K (Hartree): -462.533816
Free energy at 298.15 K (Hartree): -462.583814
Heat capacity at 298.15 K (cal/mol K): 39.721
Atomization energy at 0 K (kcal/mol): -2050.6573688971
Atomization energy at 298.15 K (kcal/mol): -2063.9674622961
Atomization enthalpy at 298.15 K (kcal/mol): -2077.0077268251
Atomization free energy at 298.15 K (kcal/mol): -1897.799314042