Molecule SMILES: C1C2OC2C=CC2OC12
Rotational constants A, B, C (GHz): 3.1097, 1.60958, 1.18768
Dipole moment mu (Debye): 2.1401
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1013.2848
Zero-point vibrational energy (Hartree): 0.137564
Internal energy at 0 K (Hartree): -421.787438
Internal energy at 298.15 K (Hartree): -421.780526
Enthalpy at 298.15 K (Hartree): -421.779582
Free energy at 298.15 K (Hartree): -421.81856
Heat capacity at 298.15 K (cal/mol K): 27.891
Atomization energy at 0 K (kcal/mol): -1712.2787882281
Atomization energy at 298.15 K (kcal/mol): -1723.051235231
Atomization enthalpy at 298.15 K (kcal/mol): -1732.534151239
Atomization free energy at 298.15 K (kcal/mol): -1595.668163249