Molecule SMILES: CN=c1[nH]nnn1C
Rotational constants A, B, C (GHz): 3.5265, 1.96232, 1.28107
Dipole moment mu (Debye): 1.0141
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 922.2714
Zero-point vibrational energy (Hartree): 0.118629
Internal energy at 0 K (Hartree): -392.127687
Internal energy at 298.15 K (Hartree): -392.119274
Enthalpy at 298.15 K (Hartree): -392.11833
Free energy at 298.15 K (Hartree): -392.161142
Heat capacity at 298.15 K (cal/mol K): 28.199
Atomization energy at 0 K (kcal/mol): -1359.281757895
Atomization energy at 298.15 K (kcal/mol): -1367.332698365
Atomization enthalpy at 298.15 K (kcal/mol): -1375.630249872
Atomization free energy at 298.15 K (kcal/mol): -1258.919223453