Molecule SMILES: C1CC1C1CCC11CO1
Rotational constants A, B, C (GHz): 2.69085, 1.28518, 0.97548
Dipole moment mu (Debye): 1.805
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1270.8059
Zero-point vibrational energy (Hartree): 0.182369
Internal energy at 0 K (Hartree): -387.045115
Internal energy at 298.15 K (Hartree): -387.036516
Enthalpy at 298.15 K (Hartree): -387.035572
Free energy at 298.15 K (Hartree): -387.078892
Heat capacity at 298.15 K (cal/mol K): 33.078
Atomization energy at 0 K (kcal/mol): -2009.9640377561
Atomization energy at 298.15 K (kcal/mol): -2023.2327155611
Atomization enthalpy at 298.15 K (kcal/mol): -2035.087615589
Atomization free energy at 298.15 K (kcal/mol): -1868.5335493001