Molecule SMILES: OC1C2CC3C2CCC13
Rotational constants A, B, C (GHz): 2.70645, 1.82866, 1.48213
Dipole moment mu (Debye): 1.3812
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 977.3887
Zero-point vibrational energy (Hartree): 0.186816
Internal energy at 0 K (Hartree): -387.090573
Internal energy at 298.15 K (Hartree): -387.083636
Enthalpy at 298.15 K (Hartree): -387.082692
Free energy at 298.15 K (Hartree): -387.121377
Heat capacity at 298.15 K (cal/mol K): 29.845
Atomization energy at 0 K (kcal/mol): -2038.4893418781
Atomization energy at 298.15 K (kcal/mol): -2052.8009396411
Atomization enthalpy at 298.15 K (kcal/mol): -2064.655839669
Atomization free energy at 298.15 K (kcal/mol): -1895.193269165