Molecule SMILES: CN(C=O)C(=N)CC#N
Rotational constants A, B, C (GHz): 4.60859, 0.85167, 0.72877
Dipole moment mu (Debye): 3.4562
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1452.0816
Zero-point vibrational energy (Hartree): 0.12342
Internal energy at 0 K (Hartree): -434.104421
Internal energy at 298.15 K (Hartree): -434.095014
Enthalpy at 298.15 K (Hartree): -434.09407
Free energy at 298.15 K (Hartree): -434.139846
Heat capacity at 298.15 K (cal/mol K): 32.441
Atomization energy at 0 K (kcal/mol): -1601.709192392
Atomization energy at 298.15 K (kcal/mol): -1610.026196678
Atomization enthalpy at 298.15 K (kcal/mol): -1618.916116681
Atomization free energy at 298.15 K (kcal/mol): -1493.815922441