Molecule SMILES: OC1CC1C1CC2CC12
Rotational constants A, B, C (GHz): 3.70466, 1.04302, 0.91487
Dipole moment mu (Debye): 1.3144
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1332.3431
Zero-point vibrational energy (Hartree): 0.183014
Internal energy at 0 K (Hartree): -387.036514
Internal energy at 298.15 K (Hartree): -387.02801
Enthalpy at 298.15 K (Hartree): -387.027066
Free energy at 298.15 K (Hartree): -387.07013
Heat capacity at 298.15 K (cal/mol K): 33.306
Atomization energy at 0 K (kcal/mol): -2004.5668328471
Atomization energy at 298.15 K (kcal/mol): -2017.895124007
Atomization enthalpy at 298.15 K (kcal/mol): -2029.750024035
Atomization free energy at 298.15 K (kcal/mol): -1863.035315442