Molecule SMILES: CC1C2C3CC(C23)C1C
Rotational constants A, B, C (GHz): 2.4304, 1.77137, 1.40744
Dipole moment mu (Debye): 0.3014
Isotropic polarizability alpha (Bohr^3): 87.21
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1061.2292
Zero-point vibrational energy (Hartree): 0.208106
Internal energy at 0 K (Hartree): -351.142045
Internal energy at 298.15 K (Hartree): -351.133994
Enthalpy at 298.15 K (Hartree): -351.13305
Free energy at 298.15 K (Hartree): -351.173919
Heat capacity at 298.15 K (cal/mol K): 33.428
Atomization energy at 0 K (kcal/mol): -2207.121717975
Atomization energy at 298.15 K (kcal/mol): -2222.5120037091
Atomization enthalpy at 298.15 K (kcal/mol): -2235.552895747
Atomization free energy at 298.15 K (kcal/mol): -2051.3821417921