Molecule SMILES: CNC1C(OC1=N)C#N
Rotational constants A, B, C (GHz): 2.65011, 1.20161, 0.90593
Dipole moment mu (Debye): 2.8477
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1265.7667
Zero-point vibrational energy (Hartree): 0.124213
Internal energy at 0 K (Hartree): -434.052959
Internal energy at 298.15 K (Hartree): -434.044183
Enthalpy at 298.15 K (Hartree): -434.043239
Free energy at 298.15 K (Hartree): -434.087016
Heat capacity at 298.15 K (cal/mol K): 31.147
Atomization energy at 0 K (kcal/mol): -1569.416324234
Atomization energy at 298.15 K (kcal/mol): -1578.129286699
Atomization enthalpy at 298.15 K (kcal/mol): -1587.0192067021
Atomization free energy at 298.15 K (kcal/mol): -1460.664621971