Molecule SMILES: N=C1C=COC(=N1)C#N
Rotational constants A, B, C (GHz): 3.61767, 1.30835, 0.96085
Dipole moment mu (Debye): 3.4112
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0912
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 1106.0673
Zero-point vibrational energy (Hartree): 0.079299
Internal energy at 0 K (Hartree): -431.694539
Internal energy at 298.15 K (Hartree): -431.687523
Enthalpy at 298.15 K (Hartree): -431.686579
Free energy at 298.15 K (Hartree): -431.726416
Heat capacity at 298.15 K (cal/mol K): 25.617
Atomization energy at 0 K (kcal/mol): -1345.1897882821
Atomization energy at 298.15 K (kcal/mol): -1351.452955611
Atomization enthalpy at 298.15 K (kcal/mol): -1357.970891594
Atomization free energy at 298.15 K (kcal/mol): -1261.812039943