Molecule SMILES: C1C2CCC3CC12C=C3
Rotational constants A, B, C (GHz): 2.44231, 2.13373, 1.53517
Dipole moment mu (Debye): 0.2792
Isotropic polarizability alpha (Bohr^3): 85.79
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 955.163
Zero-point vibrational energy (Hartree): 0.186753
Internal energy at 0 K (Hartree): -349.937924
Internal energy at 298.15 K (Hartree): -349.931138
Enthalpy at 298.15 K (Hartree): -349.930194
Free energy at 298.15 K (Hartree): -349.968405
Heat capacity at 298.15 K (cal/mol K): 29.944
Atomization energy at 0 K (kcal/mol): -2079.3765733001
Atomization energy at 298.15 K (kcal/mol): -2093.7835524311
Atomization enthalpy at 298.15 K (kcal/mol): -2105.638452459
Atomization free energy at 298.15 K (kcal/mol): -1936.1338388521