Molecule SMILES: C1C2OC11C=CCOC21
Rotational constants A, B, C (GHz): 3.27761, 1.7618, 1.41315
Dipole moment mu (Debye): 1.9381
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 928.9124
Zero-point vibrational energy (Hartree): 0.137263
Internal energy at 0 K (Hartree): -421.7396
Internal energy at 298.15 K (Hartree): -421.733015
Enthalpy at 298.15 K (Hartree): -421.732071
Free energy at 298.15 K (Hartree): -421.770279
Heat capacity at 298.15 K (cal/mol K): 27.291
Atomization energy at 0 K (kcal/mol): -1682.2600126861
Atomization energy at 298.15 K (kcal/mol): -1693.2376551321
Atomization enthalpy at 298.15 K (kcal/mol): -1702.72057114
Atomization free energy at 298.15 K (kcal/mol): -1565.37140122