Molecule SMILES: CC1C2CC1C(C)=C2C
Rotational constants A, B, C (GHz): 2.57342, 1.3494, 1.11621
Dipole moment mu (Debye): 0.153
Isotropic polarizability alpha (Bohr^3): 92.92
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1255.196
Zero-point vibrational energy (Hartree): 0.205533
Internal energy at 0 K (Hartree): -351.142529
Internal energy at 298.15 K (Hartree): -351.13324
Enthalpy at 298.15 K (Hartree): -351.132296
Free energy at 298.15 K (Hartree): -351.175902
Heat capacity at 298.15 K (cal/mol K): 36.137
Atomization energy at 0 K (kcal/mol): -2207.4254323311
Atomization energy at 298.15 K (kcal/mol): -2222.0388619231
Atomization enthalpy at 298.15 K (kcal/mol): -2235.079753961
Atomization free energy at 298.15 K (kcal/mol): -2052.6264921391