Molecule SMILES: COC1C2CC1C=CC2
Rotational constants A, B, C (GHz): 3.28351, 1.26789, 1.17667
Dipole moment mu (Debye): 0.8353
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1163.6809
Zero-point vibrational energy (Hartree): 0.184267
Internal energy at 0 K (Hartree): -387.076156
Internal energy at 298.15 K (Hartree): -387.068141
Enthalpy at 298.15 K (Hartree): -387.067197
Free energy at 298.15 K (Hartree): -387.108481
Heat capacity at 298.15 K (cal/mol K): 31.875
Atomization energy at 0 K (kcal/mol): -2029.4425446251
Atomization energy at 298.15 K (kcal/mol): -2043.0776876861
Atomization enthalpy at 298.15 K (kcal/mol): -2054.932587714
Atomization free energy at 298.15 K (kcal/mol): -1887.1009131011