Molecule SMILES: CC1=CC2OC11COC21
Rotational constants A, B, C (GHz): 2.34007, 2.17379, 1.50219
Dipole moment mu (Debye): 0.9698
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 923.6139
Zero-point vibrational energy (Hartree): 0.134553
Internal energy at 0 K (Hartree): -421.666263
Internal energy at 298.15 K (Hartree): -421.658931
Enthalpy at 298.15 K (Hartree): -421.657987
Free energy at 298.15 K (Hartree): -421.697636
Heat capacity at 298.15 K (cal/mol K): 29.522
Atomization energy at 0 K (kcal/mol): -1636.2403851531
Atomization energy at 298.15 K (kcal/mol): -1646.749278376
Atomization enthalpy at 298.15 K (kcal/mol): -1656.232194384
Atomization free energy at 298.15 K (kcal/mol): -1519.787264933