Molecule SMILES: COC1C=CC2C(C)C12
Rotational constants A, B, C (GHz): 2.65719, 1.40435, 1.18801
Dipole moment mu (Debye): 0.8791
Isotropic polarizability alpha (Bohr^3): 84.13
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1161.8513
Zero-point vibrational energy (Hartree): 0.182657
Internal energy at 0 K (Hartree): -387.07279
Internal energy at 298.15 K (Hartree): -387.06393
Enthalpy at 298.15 K (Hartree): -387.062986
Free energy at 298.15 K (Hartree): -387.106211
Heat capacity at 298.15 K (cal/mol K): 33.771
Atomization energy at 0 K (kcal/mol): -2027.330349331
Atomization energy at 298.15 K (kcal/mol): -2040.4352472871
Atomization enthalpy at 298.15 K (kcal/mol): -2052.290147315
Atomization free energy at 298.15 K (kcal/mol): -1885.676467671