Molecule SMILES: c1c2c(co1)OCOC2
Rotational constants A, B, C (GHz): 3.69995, 1.56281, 1.1327
Dipole moment mu (Debye): 1.5653
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1000.8912
Zero-point vibrational energy (Hartree): 0.115634
Internal energy at 0 K (Hartree): -457.77696
Internal energy at 298.15 K (Hartree): -457.770454
Enthalpy at 298.15 K (Hartree): -457.76951
Free energy at 298.15 K (Hartree): -457.80792
Heat capacity at 298.15 K (cal/mol K): 25.636
Atomization energy at 0 K (kcal/mol): -1569.3705160771
Atomization energy at 298.15 K (kcal/mol): -1578.619998737
Atomization enthalpy at 298.15 K (kcal/mol): -1586.916922735
Atomization free energy at 298.15 K (kcal/mol): -1465.77317274