Molecule SMILES: C1C=CC23OC12C1OC31
Rotational constants A, B, C (GHz): 3.28492, 1.78296, 1.78093
Dipole moment mu (Debye): 0.651
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 833.6446
Zero-point vibrational energy (Hartree): 0.113132
Internal energy at 0 K (Hartree): -420.539027
Internal energy at 298.15 K (Hartree): -420.532828
Enthalpy at 298.15 K (Hartree): -420.531884
Free energy at 298.15 K (Hartree): -420.569281
Heat capacity at 298.15 K (cal/mol K): 25.668
Atomization energy at 0 K (kcal/mol): -1556.741269943
Atomization energy at 298.15 K (kcal/mol): -1566.184025375
Atomization enthalpy at 298.15 K (kcal/mol): -1574.480949373
Atomization free energy at 298.15 K (kcal/mol): -1452.956928924