Molecule SMILES: c1[nH]c2c(n1)OCOC2
Rotational constants A, B, C (GHz): 3.66739, 1.63964, 1.16977
Dipole moment mu (Debye): 4.5483
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 977.6215
Zero-point vibrational energy (Hartree): 0.11675
Internal energy at 0 K (Hartree): -453.971462
Internal energy at 298.15 K (Hartree): -453.964886
Enthalpy at 298.15 K (Hartree): -453.963942
Free energy at 298.15 K (Hartree): -454.002456
Heat capacity at 298.15 K (cal/mol K): 25.632
Atomization energy at 0 K (kcal/mol): -1530.547161756
Atomization energy at 298.15 K (kcal/mol): -1539.752091277
Atomization enthalpy at 298.15 K (kcal/mol): -1548.049015275
Atomization free energy at 298.15 K (kcal/mol): -1426.610963559