Molecule SMILES: COCCCC1OC1C
Rotational constants A, B, C (GHz): 5.3154, 0.5159, 0.498
Dipole moment mu (Debye): 2.5482
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3411
Electronic spatial extent r2 (Bohr^2): 2277.9981
Zero-point vibrational energy (Hartree): 0.203
Internal energy at 0 K (Hartree): -425.401008
Internal energy at 298.15 K (Hartree): -425.390003
Enthalpy at 298.15 K (Hartree): -425.389059
Free energy at 298.15 K (Hartree): -425.43874
Heat capacity at 298.15 K (cal/mol K): 38.126
Atomization energy at 0 K (kcal/mol): -2096.2716256161
Atomization energy at 298.15 K (kcal/mol): -2109.8069947461
Atomization enthalpy at 298.15 K (kcal/mol): -2122.847886784
Atomization free energy at 298.15 K (kcal/mol): -1943.695949811