Molecule SMILES: OC1C=CCC2CCC12
Rotational constants A, B, C (GHz): 2.31362, 1.7561, 1.21881
Dipole moment mu (Debye): 1.6563
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1089.1622
Zero-point vibrational energy (Hartree): 0.184652
Internal energy at 0 K (Hartree): -387.090092
Internal energy at 298.15 K (Hartree): -387.081949
Enthalpy at 298.15 K (Hartree): -387.081005
Free energy at 298.15 K (Hartree): -387.122961
Heat capacity at 298.15 K (cal/mol K): 32.344
Atomization energy at 0 K (kcal/mol): -2038.1875100491
Atomization energy at 298.15 K (kcal/mol): -2051.742331958
Atomization enthalpy at 298.15 K (kcal/mol): -2063.597231986
Atomization free energy at 298.15 K (kcal/mol): -1896.187243421