Molecule SMILES: N=C1OC=COC1=N
Rotational constants A, B, C (GHz): 3.23036, 2.6061, 1.44242
Dipole moment mu (Debye): 4.2052
Isotropic polarizability alpha (Bohr^3): 60.63
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 782.5266
Zero-point vibrational energy (Hartree): 0.08469
Internal energy at 0 K (Hartree): -414.660585
Internal energy at 298.15 K (Hartree): -414.654118
Enthalpy at 298.15 K (Hartree): -414.653174
Free energy at 298.15 K (Hartree): -414.691893
Heat capacity at 298.15 K (cal/mol K): 23.781
Atomization energy at 0 K (kcal/mol): -1239.6597172251
Atomization energy at 298.15 K (kcal/mol): -1246.266759486
Atomization enthalpy at 298.15 K (kcal/mol): -1252.785322978
Atomization free energy at 298.15 K (kcal/mol): -1158.418637031