Molecule SMILES: OC1C2CC1CC=CC2
Rotational constants A, B, C (GHz): 2.54394, 1.55913, 1.27156
Dipole moment mu (Debye): 1.4773
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1087.6912
Zero-point vibrational energy (Hartree): 0.184904
Internal energy at 0 K (Hartree): -387.089208
Internal energy at 298.15 K (Hartree): -387.081288
Enthalpy at 298.15 K (Hartree): -387.080344
Free energy at 298.15 K (Hartree): -387.121115
Heat capacity at 298.15 K (cal/mol K): 32.239
Atomization energy at 0 K (kcal/mol): -2037.632792093
Atomization energy at 298.15 K (kcal/mol): -2051.327548509
Atomization enthalpy at 298.15 K (kcal/mol): -2063.182448537
Atomization free energy at 298.15 K (kcal/mol): -1895.028861807