Molecule SMILES: COCCC1C2CC1C2
Rotational constants A, B, C (GHz): 5.19737, 0.67225, 0.66486
Dipole moment mu (Debye): 0.9561
Isotropic polarizability alpha (Bohr^3): 87.88
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3426
Electronic spatial extent r2 (Bohr^2): 1805.1457
Zero-point vibrational energy (Hartree): 0.206188
Internal energy at 0 K (Hartree): -388.225621
Internal energy at 298.15 K (Hartree): -388.216395
Enthalpy at 298.15 K (Hartree): -388.215451
Free energy at 298.15 K (Hartree): -388.260807
Heat capacity at 298.15 K (cal/mol K): 34.243
Atomization energy at 0 K (kcal/mol): -2122.890557396
Atomization energy at 298.15 K (kcal/mol): -2137.542892546
Atomization enthalpy at 298.15 K (kcal/mol): -2150.583784584
Atomization free energy at 298.15 K (kcal/mol): -1968.9732673491