Molecule SMILES: CN(C=N)c1nc[nH]n1
Rotational constants A, B, C (GHz): 4.29192, 1.14302, 0.90776
Dipole moment mu (Debye): 4.065
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1222.2431
Zero-point vibrational energy (Hartree): 0.127209
Internal energy at 0 K (Hartree): -430.276142
Internal energy at 298.15 K (Hartree): -430.267919
Enthalpy at 298.15 K (Hartree): -430.266975
Free energy at 298.15 K (Hartree): -430.309502
Heat capacity at 298.15 K (cal/mol K): 29.442
Atomization energy at 0 K (kcal/mol): -1548.590555542
Atomization energy at 298.15 K (kcal/mol): -1557.649902975
Atomization enthalpy at 298.15 K (kcal/mol): -1566.539822978
Atomization free energy at 298.15 K (kcal/mol): -1439.04128934