Molecule SMILES: CN(C=N)c1cnco1
Rotational constants A, B, C (GHz): 4.34436, 1.08173, 0.90902
Dipole moment mu (Debye): 0.6831
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1241.3146
Zero-point vibrational energy (Hartree): 0.125598
Internal energy at 0 K (Hartree): -434.091801
Internal energy at 298.15 K (Hartree): -434.083453
Enthalpy at 298.15 K (Hartree): -434.082509
Free energy at 298.15 K (Hartree): -434.125838
Heat capacity at 298.15 K (cal/mol K): 29.428
Atomization energy at 0 K (kcal/mol): -1593.790028812
Atomization energy at 298.15 K (kcal/mol): -1602.771565129
Atomization enthalpy at 298.15 K (kcal/mol): -1611.661485132
Atomization free energy at 298.15 K (kcal/mol): -1485.025776369