Molecule SMILES: N=C1OCC2OCC2=C1
Rotational constants A, B, C (GHz): 3.95912, 1.34864, 1.05032
Dipole moment mu (Debye): 1.8905
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1087.678
Zero-point vibrational energy (Hartree): 0.126252
Internal energy at 0 K (Hartree): -437.867352
Internal energy at 298.15 K (Hartree): -437.860286
Enthalpy at 298.15 K (Hartree): -437.859341
Free energy at 298.15 K (Hartree): -437.898909
Heat capacity at 298.15 K (cal/mol K): 27.418
Atomization energy at 0 K (kcal/mol): -1613.82137111
Atomization energy at 298.15 K (kcal/mol): -1623.608001474
Atomization enthalpy at 298.15 K (kcal/mol): -1632.497293968
Atomization free energy at 298.15 K (kcal/mol): -1503.861086513