Molecule SMILES: C1OC2C1C=C1COC21
Rotational constants A, B, C (GHz): 3.47259, 1.62397, 1.36995
Dipole moment mu (Debye): 2.8319
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 956.0923
Zero-point vibrational energy (Hartree): 0.137907
Internal energy at 0 K (Hartree): -421.75789
Internal energy at 298.15 K (Hartree): -421.751206
Enthalpy at 298.15 K (Hartree): -421.750262
Free energy at 298.15 K (Hartree): -421.789015
Heat capacity at 298.15 K (cal/mol K): 26.469
Atomization energy at 0 K (kcal/mol): -1693.737152296
Atomization energy at 298.15 K (kcal/mol): -1704.6526713511
Atomization enthalpy at 298.15 K (kcal/mol): -1714.135587359
Atomization free energy at 298.15 K (kcal/mol): -1577.128409844