Molecule SMILES: CC1C2C1C1(CC1)C2C
Rotational constants A, B, C (GHz): 2.51147, 1.3445, 1.06641
Dipole moment mu (Debye): 0.2563
Isotropic polarizability alpha (Bohr^3): 90.58
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0964
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1271.2174
Zero-point vibrational energy (Hartree): 0.205168
Internal energy at 0 K (Hartree): -351.119502
Internal energy at 298.15 K (Hartree): -351.110339
Enthalpy at 298.15 K (Hartree): -351.109394
Free energy at 298.15 K (Hartree): -351.15278
Heat capacity at 298.15 K (cal/mol K): 36.152
Atomization energy at 0 K (kcal/mol): -2192.9757825881
Atomization energy at 298.15 K (kcal/mol): -2207.6682783141
Atomization enthalpy at 298.15 K (kcal/mol): -2220.708542843
Atomization free energy at 298.15 K (kcal/mol): -2038.1172290411