Molecule SMILES: OC1CC2C3CC2C3C1
Rotational constants A, B, C (GHz): 3.99045, 1.28404, 1.13298
Dipole moment mu (Debye): 1.3258
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 1131.1306
Zero-point vibrational energy (Hartree): 0.185759
Internal energy at 0 K (Hartree): -387.055893
Internal energy at 298.15 K (Hartree): -387.048613
Enthalpy at 298.15 K (Hartree): -387.047669
Free energy at 298.15 K (Hartree): -387.087226
Heat capacity at 298.15 K (cal/mol K): 30.557
Atomization energy at 0 K (kcal/mol): -2016.7273297581
Atomization energy at 298.15 K (kcal/mol): -2030.8236919341
Atomization enthalpy at 298.15 K (kcal/mol): -2042.678591962
Atomization free energy at 298.15 K (kcal/mol): -1873.7632093061