Molecule SMILES: COC12CC1C(C)=CC2
Rotational constants A, B, C (GHz): 3.91489, 1.10151, 0.97791
Dipole moment mu (Debye): 0.9222
Isotropic polarizability alpha (Bohr^3): 85.06
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1301.3498
Zero-point vibrational energy (Hartree): 0.181666
Internal energy at 0 K (Hartree): -387.084478
Internal energy at 298.15 K (Hartree): -387.07542
Enthalpy at 298.15 K (Hartree): -387.074476
Free energy at 298.15 K (Hartree): -387.117914
Heat capacity at 298.15 K (cal/mol K): 34.644
Atomization energy at 0 K (kcal/mol): -2034.664674523
Atomization energy at 298.15 K (kcal/mol): -2047.6453256971
Atomization enthalpy at 298.15 K (kcal/mol): -2059.500225725
Atomization free energy at 298.15 K (kcal/mol): -1893.020205498