Molecule SMILES: CC(=N)Nc1nc[nH]n1
Rotational constants A, B, C (GHz): 4.96361, 1.01327, 0.84593
Dipole moment mu (Debye): 3.7542
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1311.8485
Zero-point vibrational energy (Hartree): 0.126921
Internal energy at 0 K (Hartree): -430.2868
Internal energy at 298.15 K (Hartree): -430.278536
Enthalpy at 298.15 K (Hartree): -430.277592
Free energy at 298.15 K (Hartree): -430.320395
Heat capacity at 298.15 K (cal/mol K): 29.96
Atomization energy at 0 K (kcal/mol): -1555.278546464
Atomization energy at 298.15 K (kcal/mol): -1564.312166028
Atomization enthalpy at 298.15 K (kcal/mol): -1573.202086031
Atomization free energy at 298.15 K (kcal/mol): -1445.876744877