Molecule SMILES: CN1C(=N)ON=C1CN
Rotational constants A, B, C (GHz): 3.29338, 1.24587, 0.91856
Dipole moment mu (Debye): 2.6556
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1235.5587
Zero-point vibrational energy (Hartree): 0.136643
Internal energy at 0 K (Hartree): -451.314986
Internal energy at 298.15 K (Hartree): -451.305823
Enthalpy at 298.15 K (Hartree): -451.304879
Free energy at 298.15 K (Hartree): -451.349647
Heat capacity at 298.15 K (cal/mol K): 32.296
Atomization energy at 0 K (kcal/mol): -1584.893833719
Atomization energy at 298.15 K (kcal/mol): -1594.251875436
Atomization enthalpy at 298.15 K (kcal/mol): -1603.734791444
Atomization free energy at 298.15 K (kcal/mol): -1469.527559087