Molecule SMILES: CC12C3CC1C=CCC23
Rotational constants A, B, C (GHz): 2.44268, 1.68462, 1.61303
Dipole moment mu (Debye): 0.3457
Isotropic polarizability alpha (Bohr^3): 86.49
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1011.7928
Zero-point vibrational energy (Hartree): 0.184964
Internal energy at 0 K (Hartree): -349.946253
Internal energy at 298.15 K (Hartree): -349.938622
Enthalpy at 298.15 K (Hartree): -349.937678
Free energy at 298.15 K (Hartree): -349.97781
Heat capacity at 298.15 K (cal/mol K): 31.43
Atomization energy at 0 K (kcal/mol): -2084.6030957611
Atomization energy at 298.15 K (kcal/mol): -2098.4798297871
Atomization enthalpy at 298.15 K (kcal/mol): -2110.334729815
Atomization free energy at 298.15 K (kcal/mol): -1942.035560997