Molecule SMILES: C1C2OC1C1=CCOC21
Rotational constants A, B, C (GHz): 3.80113, 1.59767, 1.39632
Dipole moment mu (Debye): 1.8368
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 940.2892
Zero-point vibrational energy (Hartree): 0.138617
Internal energy at 0 K (Hartree): -421.774557
Internal energy at 298.15 K (Hartree): -421.768252
Enthalpy at 298.15 K (Hartree): -421.767308
Free energy at 298.15 K (Hartree): -421.805099
Heat capacity at 298.15 K (cal/mol K): 26.063
Atomization energy at 0 K (kcal/mol): -1704.1958447991
Atomization energy at 298.15 K (kcal/mol): -1715.3491897651
Atomization enthalpy at 298.15 K (kcal/mol): -1724.832105773
Atomization free energy at 298.15 K (kcal/mol): -1587.2212646