Molecule SMILES: COCCC1COC1C
Rotational constants A, B, C (GHz): 3.79576, 0.68619, 0.61978
Dipole moment mu (Debye): 2.0288
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1869.4829
Zero-point vibrational energy (Hartree): 0.204051
Internal energy at 0 K (Hartree): -425.39872
Internal energy at 298.15 K (Hartree): -425.388176
Enthalpy at 298.15 K (Hartree): -425.387232
Free energy at 298.15 K (Hartree): -425.435674
Heat capacity at 298.15 K (cal/mol K): 36.957
Atomization energy at 0 K (kcal/mol): -2094.8358850241
Atomization energy at 298.15 K (kcal/mol): -2108.660535803
Atomization enthalpy at 298.15 K (kcal/mol): -2121.701427841
Atomization free energy at 298.15 K (kcal/mol): -1941.772007217