Molecule SMILES: COCCC(CO)OC
Rotational constants A, B, C (GHz): 2.65781, 0.74216, 0.62835
Dipole moment mu (Debye): 2.9793
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1858.856
Zero-point vibrational energy (Hartree): 0.202821
Internal energy at 0 K (Hartree): -462.535191
Internal energy at 298.15 K (Hartree): -462.523706
Enthalpy at 298.15 K (Hartree): -462.522761
Free energy at 298.15 K (Hartree): -462.573101
Heat capacity at 298.15 K (cal/mol K): 39.484
Atomization energy at 0 K (kcal/mol): -2043.7968130001
Atomization energy at 298.15 K (kcal/mol): -2057.030350301
Atomization enthalpy at 298.15 K (kcal/mol): -2070.07061483
Atomization free energy at 298.15 K (kcal/mol): -1891.076810125