Molecule SMILES: COCCC1CCC1C
Rotational constants A, B, C (GHz): 3.83023, 0.67268, 0.61116
Dipole moment mu (Debye): 0.9748
Isotropic polarizability alpha (Bohr^3): 90.41
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1937.3746
Zero-point vibrational energy (Hartree): 0.227913
Internal energy at 0 K (Hartree): -389.47484
Internal energy at 298.15 K (Hartree): -389.464162
Enthalpy at 298.15 K (Hartree): -389.463218
Free energy at 298.15 K (Hartree): -389.511399
Heat capacity at 298.15 K (cal/mol K): 38.651
Atomization energy at 0 K (kcal/mol): -2278.935102953
Atomization energy at 298.15 K (kcal/mol): -2294.4534005231
Atomization enthalpy at 298.15 K (kcal/mol): -2308.680284571
Atomization free energy at 298.15 K (kcal/mol): -2112.5084209911