Molecule SMILES: CN(C=N)c1ccno1
Rotational constants A, B, C (GHz): 4.39424, 1.10397, 0.88723
Dipole moment mu (Debye): 2.8937
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1244.6798
Zero-point vibrational energy (Hartree): 0.125107
Internal energy at 0 K (Hartree): -434.060392
Internal energy at 298.15 K (Hartree): -434.051975
Enthalpy at 298.15 K (Hartree): -434.051031
Free energy at 298.15 K (Hartree): -434.094864
Heat capacity at 298.15 K (cal/mol K): 29.765
Atomization energy at 0 K (kcal/mol): -1574.080598631
Atomization energy at 298.15 K (kcal/mol): -1583.0188368271
Atomization enthalpy at 298.15 K (kcal/mol): -1591.90875683
Atomization free energy at 298.15 K (kcal/mol): -1465.589312603