Molecule SMILES: OC1CC2(C1)CC=CC2
Rotational constants A, B, C (GHz): 4.23629, 1.01036, 0.96125
Dipole moment mu (Debye): 1.4928
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1294.8038
Zero-point vibrational energy (Hartree): 0.183391
Internal energy at 0 K (Hartree): -387.089668
Internal energy at 298.15 K (Hartree): -387.081373
Enthalpy at 298.15 K (Hartree): -387.080429
Free energy at 298.15 K (Hartree): -387.122595
Heat capacity at 298.15 K (cal/mol K): 33.065
Atomization energy at 0 K (kcal/mol): -2037.9214462331
Atomization energy at 298.15 K (kcal/mol): -2051.380886774
Atomization enthalpy at 298.15 K (kcal/mol): -2063.235786802
Atomization free energy at 298.15 K (kcal/mol): -1895.957575127