Molecule SMILES: CNc1cnco1
Rotational constants A, B, C (GHz): 7.6972, 2.05903, 1.67953
Dipole moment mu (Debye): 3.0627
Isotropic polarizability alpha (Bohr^3): 56.58
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 717.2702
Zero-point vibrational energy (Hartree): 0.103519
Internal energy at 0 K (Hartree): -340.654582
Internal energy at 298.15 K (Hartree): -340.648167
Enthalpy at 298.15 K (Hartree): -340.647223
Free energy at 298.15 K (Hartree): -340.685303
Heat capacity at 298.15 K (cal/mol K): 22.613
Atomization energy at 0 K (kcal/mol): -1276.074064495
Atomization energy at 298.15 K (kcal/mol): -1283.602289968
Atomization enthalpy at 298.15 K (kcal/mol): -1290.714476974
Atomization free energy at 298.15 K (kcal/mol): -1190.476816823