Molecule SMILES: CC12COC1CC=CC2
Rotational constants A, B, C (GHz): 2.4005, 1.73578, 1.30241
Dipole moment mu (Debye): 1.6479
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1065.6223
Zero-point vibrational energy (Hartree): 0.183865
Internal energy at 0 K (Hartree): -387.089395
Internal energy at 298.15 K (Hartree): -387.081166
Enthalpy at 298.15 K (Hartree): -387.080222
Free energy at 298.15 K (Hartree): -387.122454
Heat capacity at 298.15 K (cal/mol K): 32.309
Atomization energy at 0 K (kcal/mol): -2037.7501362761
Atomization energy at 298.15 K (kcal/mol): -2051.250992411
Atomization enthalpy at 298.15 K (kcal/mol): -2063.105892439
Atomization free energy at 298.15 K (kcal/mol): -1895.869096358