Molecule SMILES: CC12OC3C=CC1(O)C23
Rotational constants A, B, C (GHz): 2.557, 2.09884, 1.41584
Dipole moment mu (Debye): 2.1811
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 931.3229
Zero-point vibrational energy (Hartree): 0.135098
Internal energy at 0 K (Hartree): -421.779711
Internal energy at 298.15 K (Hartree): -421.772208
Enthalpy at 298.15 K (Hartree): -421.771264
Free energy at 298.15 K (Hartree): -421.81098
Heat capacity at 298.15 K (cal/mol K): 30.608
Atomization energy at 0 K (kcal/mol): -1707.4300261851
Atomization energy at 298.15 K (kcal/mol): -1717.831615369
Atomization enthalpy at 298.15 K (kcal/mol): -1727.314531377
Atomization free energy at 298.15 K (kcal/mol): -1590.9116450291