Molecule SMILES: CC12CC1C1C=CCC21
Rotational constants A, B, C (GHz): 3.2192, 1.51416, 1.30756
Dipole moment mu (Debye): 0.3089
Isotropic polarizability alpha (Bohr^3): 86.53
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1065.6402
Zero-point vibrational energy (Hartree): 0.184404
Internal energy at 0 K (Hartree): -349.941808
Internal energy at 298.15 K (Hartree): -349.934159
Enthalpy at 298.15 K (Hartree): -349.933215
Free energy at 298.15 K (Hartree): -349.973431
Heat capacity at 298.15 K (cal/mol K): 31.526
Atomization energy at 0 K (kcal/mol): -2081.813818256
Atomization energy at 298.15 K (kcal/mol): -2095.6792571201
Atomization enthalpy at 298.15 K (kcal/mol): -2107.534157148
Atomization free energy at 298.15 K (kcal/mol): -1939.2876990861