Molecule SMILES: N=C1CCOCCO1
Rotational constants A, B, C (GHz): 3.52453, 1.87917, 1.33967
Dipole moment mu (Debye): 2.1303
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 909.9134
Zero-point vibrational energy (Hartree): 0.143981
Internal energy at 0 K (Hartree): -400.996726
Internal energy at 298.15 K (Hartree): -400.989394
Enthalpy at 298.15 K (Hartree): -400.988449
Free energy at 298.15 K (Hartree): -401.028564
Heat capacity at 298.15 K (cal/mol K): 27.387
Atomization energy at 0 K (kcal/mol): -1598.5101515101
Atomization energy at 298.15 K (kcal/mol): -1609.017789715
Atomization enthalpy at 298.15 K (kcal/mol): -1618.500705723
Atomization free energy at 298.15 K (kcal/mol): -1484.482353575