Molecule SMILES: N=C1ON=C(C=C1)C#N
Rotational constants A, B, C (GHz): 5.64149, 1.07, 0.89941
Dipole moment mu (Debye): 2.794
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.1102
HOMO-LUMO gap (Hartree): 0.1569
Electronic spatial extent r2 (Bohr^2): 1169.3214
Zero-point vibrational energy (Hartree): 0.078081
Internal energy at 0 K (Hartree): -431.652864
Internal energy at 298.15 K (Hartree): -431.645719
Enthalpy at 298.15 K (Hartree): -431.644775
Free energy at 298.15 K (Hartree): -431.684861
Heat capacity at 298.15 K (cal/mol K): 26.224
Atomization energy at 0 K (kcal/mol): -1319.038350707
Atomization energy at 298.15 K (kcal/mol): -1325.220569375
Atomization enthalpy at 298.15 K (kcal/mol): -1331.738505358
Atomization free energy at 298.15 K (kcal/mol): -1235.735903448