Molecule SMILES: OCCCC1(CO)CO1
Rotational constants A, B, C (GHz): 3.38714, 0.70907, 0.65209
Dipole moment mu (Debye): 3.109
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 1755.0506
Zero-point vibrational energy (Hartree): 0.180614
Internal energy at 0 K (Hartree): -461.331659
Internal energy at 298.15 K (Hartree): -461.321312
Enthalpy at 298.15 K (Hartree): -461.320368
Free energy at 298.15 K (Hartree): -461.368016
Heat capacity at 298.15 K (cal/mol K): 37.027
Atomization energy at 0 K (kcal/mol): -1916.4212711261
Atomization energy at 298.15 K (kcal/mol): -1928.5918081811
Atomization enthalpy at 298.15 K (kcal/mol): -1940.446708209
Atomization free energy at 298.15 K (kcal/mol): -1776.0977085461