Molecule SMILES: COC(C)C1=COC=C1
Rotational constants A, B, C (GHz): 3.70698, 1.02007, 0.85216
Dipole moment mu (Debye): 1.7507
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1373.8568
Zero-point vibrational energy (Hartree): 0.158517
Internal energy at 0 K (Hartree): -423.04274
Internal energy at 298.15 K (Hartree): -423.033626
Enthalpy at 298.15 K (Hartree): -423.032681
Free energy at 298.15 K (Hartree): -423.077464
Heat capacity at 298.15 K (cal/mol K): 33.003
Atomization energy at 0 K (kcal/mol): -1872.1404710321
Atomization energy at 298.15 K (kcal/mol): -1883.3082487051
Atomization enthalpy at 298.15 K (kcal/mol): -1893.9765292141
Atomization free energy at 298.15 K (kcal/mol): -1744.4191716991