Molecule SMILES: CC1=CC2OC1C1OC21
Rotational constants A, B, C (GHz): 3.49509, 1.57386, 1.42764
Dipole moment mu (Debye): 3.3061
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 956.5861
Zero-point vibrational energy (Hartree): 0.136952
Internal energy at 0 K (Hartree): -421.791411
Internal energy at 298.15 K (Hartree): -421.78457
Enthalpy at 298.15 K (Hartree): -421.783626
Free energy at 298.15 K (Hartree): -421.822424
Heat capacity at 298.15 K (cal/mol K): 27.801
Atomization energy at 0 K (kcal/mol): -1714.7718814851
Atomization energy at 298.15 K (kcal/mol): -1725.588881627
Atomization enthalpy at 298.15 K (kcal/mol): -1735.0717976351
Atomization free energy at 298.15 K (kcal/mol): -1598.092858025