Molecule SMILES: OC1C2CC11CCC1C2
Rotational constants A, B, C (GHz): 2.43518, 1.83088, 1.42078
Dipole moment mu (Debye): 1.4772
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1012.1664
Zero-point vibrational energy (Hartree): 0.185024
Internal energy at 0 K (Hartree): -387.038074
Internal energy at 298.15 K (Hartree): -387.030595
Enthalpy at 298.15 K (Hartree): -387.029651
Free energy at 298.15 K (Hartree): -387.069411
Heat capacity at 298.15 K (cal/mol K): 31.496
Atomization energy at 0 K (kcal/mol): -2005.545746887
Atomization energy at 298.15 K (kcal/mol): -2019.5172347721
Atomization enthalpy at 298.15 K (kcal/mol): -2031.3721348
Atomization free energy at 298.15 K (kcal/mol): -1862.584136471