Molecule SMILES: CC1=CC2CC2C1
Rotational constants A, B, C (GHz): 5.90814, 2.21076, 1.86293
Dipole moment mu (Debye): 0.2646
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 739.0377
Zero-point vibrational energy (Hartree): 0.149694
Internal energy at 0 K (Hartree): -272.589883
Internal energy at 298.15 K (Hartree): -272.583485
Enthalpy at 298.15 K (Hartree): -272.582541
Free energy at 298.15 K (Hartree): -272.619709
Heat capacity at 298.15 K (cal/mol K): 25.267
Atomization energy at 0 K (kcal/mol): -1669.016435241
Atomization energy at 298.15 K (kcal/mol): -1680.11142187
Atomization enthalpy at 298.15 K (kcal/mol): -1689.595592896
Atomization free energy at 298.15 K (kcal/mol): -1556.98788098