Molecule SMILES: OCC1=CC2COC1O2
Rotational constants A, B, C (GHz): 3.60872, 1.23103, 1.17165
Dipole moment mu (Debye): 1.7217
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1096.8341
Zero-point vibrational energy (Hartree): 0.136911
Internal energy at 0 K (Hartree): -458.940563
Internal energy at 298.15 K (Hartree): -458.932979
Enthalpy at 298.15 K (Hartree): -458.932035
Free energy at 298.15 K (Hartree): -458.972946
Heat capacity at 298.15 K (cal/mol K): 28.932
Atomization energy at 0 K (kcal/mol): -1671.6902510901
Atomization energy at 298.15 K (kcal/mol): -1682.0403845361
Atomization enthalpy at 298.15 K (kcal/mol): -1691.523300544
Atomization free energy at 298.15 K (kcal/mol): -1555.6148912881