Molecule SMILES: C1OC1C1C=CC2OC12
Rotational constants A, B, C (GHz): 3.90727, 1.22028, 1.0297
Dipole moment mu (Debye): 2.6604
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1145.9081
Zero-point vibrational energy (Hartree): 0.136396
Internal energy at 0 K (Hartree): -421.781055
Internal energy at 298.15 K (Hartree): -421.773703
Enthalpy at 298.15 K (Hartree): -421.772759
Free energy at 298.15 K (Hartree): -421.813353
Heat capacity at 298.15 K (cal/mol K): 28.27
Atomization energy at 0 K (kcal/mol): -1708.2733982811
Atomization energy at 298.15 K (kcal/mol): -1718.769741324
Atomization enthalpy at 298.15 K (kcal/mol): -1728.252657332
Atomization free energy at 298.15 K (kcal/mol): -1592.4007238861