Molecule SMILES: CC(=N)Nc1cn[nH]n1
Rotational constants A, B, C (GHz): 4.73204, 0.99711, 0.82784
Dipole moment mu (Debye): 2.1809
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1314.1777
Zero-point vibrational energy (Hartree): 0.127077
Internal energy at 0 K (Hartree): -430.256173
Internal energy at 298.15 K (Hartree): -430.248071
Enthalpy at 298.15 K (Hartree): -430.247127
Free energy at 298.15 K (Hartree): -430.28997
Heat capacity at 298.15 K (cal/mol K): 29.76
Atomization energy at 0 K (kcal/mol): -1536.059828321
Atomization energy at 298.15 K (kcal/mol): -1545.195104343
Atomization enthalpy at 298.15 K (kcal/mol): -1554.085024346
Atomization free energy at 298.15 K (kcal/mol): -1426.784783552