Molecule SMILES: OC1(CC1)C12CC1CC2
Rotational constants A, B, C (GHz): 3.09825, 1.3118, 1.15778
Dipole moment mu (Debye): 1.2687
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1160.9718
Zero-point vibrational energy (Hartree): 0.182498
Internal energy at 0 K (Hartree): -387.045141
Internal energy at 298.15 K (Hartree): -387.036652
Enthalpy at 298.15 K (Hartree): -387.035708
Free energy at 298.15 K (Hartree): -387.078064
Heat capacity at 298.15 K (cal/mol K): 34.047
Atomization energy at 0 K (kcal/mol): -2009.9803529901
Atomization energy at 298.15 K (kcal/mol): -2023.318056785
Atomization enthalpy at 298.15 K (kcal/mol): -2035.172956813
Atomization free energy at 298.15 K (kcal/mol): -1868.013971848