Molecule SMILES: OC1C2CC3CCC1C23
Rotational constants A, B, C (GHz): 2.51532, 1.81599, 1.49479
Dipole moment mu (Debye): 1.647
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 987.7915
Zero-point vibrational energy (Hartree): 0.185818
Internal energy at 0 K (Hartree): -387.078159
Internal energy at 298.15 K (Hartree): -387.07079
Enthalpy at 298.15 K (Hartree): -387.069846
Free energy at 298.15 K (Hartree): -387.109774
Heat capacity at 298.15 K (cal/mol K): 30.551
Atomization energy at 0 K (kcal/mol): -2030.6994451521
Atomization energy at 298.15 K (kcal/mol): -2044.739959027
Atomization enthalpy at 298.15 K (kcal/mol): -2056.594859055
Atomization free energy at 298.15 K (kcal/mol): -1887.9122822381