Molecule SMILES: CCC12CC1C1(CC1)C2
Rotational constants A, B, C (GHz): 3.96061, 0.9973, 0.93342
Dipole moment mu (Debye): 0.3644
Isotropic polarizability alpha (Bohr^3): 91.09
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1396.1172
Zero-point vibrational energy (Hartree): 0.205535
Internal energy at 0 K (Hartree): -351.1199
Internal energy at 298.15 K (Hartree): -351.110851
Enthalpy at 298.15 K (Hartree): -351.109907
Free energy at 298.15 K (Hartree): -351.15354
Heat capacity at 298.15 K (cal/mol K): 35.643
Atomization energy at 0 K (kcal/mol): -2193.22553117
Atomization energy at 298.15 K (kcal/mol): -2207.9895629221
Atomization enthalpy at 298.15 K (kcal/mol): -2221.03045496
Atomization free energy at 298.15 K (kcal/mol): -2038.5941358811