Molecule SMILES: CC12OC1C=CC1OC21
Rotational constants A, B, C (GHz): 2.71438, 1.84976, 1.37401
Dipole moment mu (Debye): 3.2157
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 965.9236
Zero-point vibrational energy (Hartree): 0.136051
Internal energy at 0 K (Hartree): -421.798509
Internal energy at 298.15 K (Hartree): -421.791181
Enthalpy at 298.15 K (Hartree): -421.790237
Free energy at 298.15 K (Hartree): -421.829908
Heat capacity at 298.15 K (cal/mol K): 29.222
Atomization energy at 0 K (kcal/mol): -1719.2259403671
Atomization energy at 298.15 K (kcal/mol): -1729.7373436261
Atomization enthalpy at 298.15 K (kcal/mol): -1739.220259634
Atomization free energy at 298.15 K (kcal/mol): -1602.789135381