Molecule SMILES: C1OC1C1C2OC1C=C2
Rotational constants A, B, C (GHz): 4.36104, 1.11338, 1.09455
Dipole moment mu (Debye): 2.1303
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1143.6873
Zero-point vibrational energy (Hartree): 0.136407
Internal energy at 0 K (Hartree): -421.743433
Internal energy at 298.15 K (Hartree): -421.736348
Enthalpy at 298.15 K (Hartree): -421.735404
Free energy at 298.15 K (Hartree): -421.775351
Heat capacity at 298.15 K (cal/mol K): 27.901
Atomization energy at 0 K (kcal/mol): -1684.665254683
Atomization energy at 298.15 K (kcal/mol): -1695.3291426291
Atomization enthalpy at 298.15 K (kcal/mol): -1704.812058637
Atomization free energy at 298.15 K (kcal/mol): -1568.5541268681