Molecule SMILES: CC1C2CC=CC12
Rotational constants A, B, C (GHz): 4.16223, 2.62832, 2.53249
Dipole moment mu (Debye): 0.182
Isotropic polarizability alpha (Bohr^3): 68.23
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 660.1028
Zero-point vibrational energy (Hartree): 0.150086
Internal energy at 0 K (Hartree): -272.583285
Internal energy at 298.15 K (Hartree): -272.577007
Enthalpy at 298.15 K (Hartree): -272.576063
Free energy at 298.15 K (Hartree): -272.612962
Heat capacity at 298.15 K (cal/mol K): 24.896
Atomization energy at 0 K (kcal/mol): -1664.876130859
Atomization energy at 298.15 K (kcal/mol): -1676.046418568
Atomization enthalpy at 298.15 K (kcal/mol): -1685.530589594
Atomization free energy at 298.15 K (kcal/mol): -1552.754077757