Molecule SMILES: C1C2OCC3=C2C1OC3
Rotational constants A, B, C (GHz): 3.05567, 2.00604, 1.40521
Dipole moment mu (Debye): 0.2381
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 904.8127
Zero-point vibrational energy (Hartree): 0.138271
Internal energy at 0 K (Hartree): -421.766486
Internal energy at 298.15 K (Hartree): -421.759962
Enthalpy at 298.15 K (Hartree): -421.759018
Free energy at 298.15 K (Hartree): -421.797289
Heat capacity at 298.15 K (cal/mol K): 26.327
Atomization energy at 0 K (kcal/mol): -1699.1312196601
Atomization energy at 298.15 K (kcal/mol): -1710.147140155
Atomization enthalpy at 298.15 K (kcal/mol): -1719.630056163
Atomization free energy at 298.15 K (kcal/mol): -1582.3204193101