Molecule SMILES: CCCC(CO)(CO)O
Rotational constants A, B, C (GHz): 2.35748, 0.98023, 0.83903
Dipole moment mu (Debye): 2.1193
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1514.4243
Zero-point vibrational energy (Hartree): 0.202704
Internal energy at 0 K (Hartree): -462.557526
Internal energy at 298.15 K (Hartree): -462.545935
Enthalpy at 298.15 K (Hartree): -462.544991
Free energy at 298.15 K (Hartree): -462.594441
Heat capacity at 298.15 K (cal/mol K): 41.737
Atomization energy at 0 K (kcal/mol): -2057.8122265151
Atomization energy at 298.15 K (kcal/mol): -2070.979247862
Atomization enthalpy at 298.15 K (kcal/mol): -2084.0201399
Atomization free energy at 298.15 K (kcal/mol): -1904.467852185