Molecule SMILES: CNC(=N)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.84148, 1.25289, 0.9558
Dipole moment mu (Debye): 4.3121
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1218.811
Zero-point vibrational energy (Hartree): 0.123426
Internal energy at 0 K (Hartree): -434.054086
Internal energy at 298.15 K (Hartree): -434.044867
Enthalpy at 298.15 K (Hartree): -434.043923
Free energy at 298.15 K (Hartree): -434.088483
Heat capacity at 298.15 K (cal/mol K): 32.644
Atomization energy at 0 K (kcal/mol): -1570.123526877
Atomization energy at 298.15 K (kcal/mol): -1578.558502855
Atomization enthalpy at 298.15 K (kcal/mol): -1587.448422858
Atomization free energy at 298.15 K (kcal/mol): -1461.585177674