Molecule SMILES: CCCC12CC1COC2
Rotational constants A, B, C (GHz): 3.93911, 0.89162, 0.82258
Dipole moment mu (Debye): 1.6026
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1516.1523
Zero-point vibrational energy (Hartree): 0.206485
Internal energy at 0 K (Hartree): -388.29271
Internal energy at 298.15 K (Hartree): -388.283507
Enthalpy at 298.15 K (Hartree): -388.282562
Free energy at 298.15 K (Hartree): -388.327029
Heat capacity at 298.15 K (cal/mol K): 34.967
Atomization energy at 0 K (kcal/mol): -2164.9895086971
Atomization energy at 298.15 K (kcal/mol): -2179.6562765541
Atomization enthalpy at 298.15 K (kcal/mol): -2192.696541083
Atomization free energy at 298.15 K (kcal/mol): -2010.5281683471