Molecule SMILES: N=C1C(CN1C=O)C#N
Rotational constants A, B, C (GHz): 3.74243, 1.06759, 0.91479
Dipole moment mu (Debye): 5.0324
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1215.5524
Zero-point vibrational energy (Hartree): 0.101224
Internal energy at 0 K (Hartree): -432.892012
Internal energy at 298.15 K (Hartree): -432.883809
Enthalpy at 298.15 K (Hartree): -432.882865
Free energy at 298.15 K (Hartree): -432.925602
Heat capacity at 298.15 K (cal/mol K): 28.56
Atomization energy at 0 K (kcal/mol): -1468.763253125
Atomization energy at 298.15 K (kcal/mol): -1476.058672759
Atomization enthalpy at 298.15 K (kcal/mol): -1483.762600752
Atomization free energy at 298.15 K (kcal/mol): -1373.089465931