Molecule SMILES: C1OC2C1C1=CCOC21
Rotational constants A, B, C (GHz): 3.50467, 1.58422, 1.41342
Dipole moment mu (Debye): 2.6039
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 952.3876
Zero-point vibrational energy (Hartree): 0.137448
Internal energy at 0 K (Hartree): -421.75557
Internal energy at 298.15 K (Hartree): -421.748804
Enthalpy at 298.15 K (Hartree): -421.74786
Free energy at 298.15 K (Hartree): -421.786852
Heat capacity at 298.15 K (cal/mol K): 26.615
Atomization energy at 0 K (kcal/mol): -1692.281331416
Atomization energy at 298.15 K (kcal/mol): -1703.145394733
Atomization enthalpy at 298.15 K (kcal/mol): -1712.628310741
Atomization free energy at 298.15 K (kcal/mol): -1575.771107877