Molecule SMILES: Cc1[nH]nc(n1)C(=N)N
Rotational constants A, B, C (GHz): 4.16547, 1.11692, 0.88733
Dipole moment mu (Debye): 4.3506
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1269.539
Zero-point vibrational energy (Hartree): 0.126309
Internal energy at 0 K (Hartree): -430.291316
Internal energy at 298.15 K (Hartree): -430.282678
Enthalpy at 298.15 K (Hartree): -430.281734
Free energy at 298.15 K (Hartree): -430.326437
Heat capacity at 298.15 K (cal/mol K): 31.098
Atomization energy at 0 K (kcal/mol): -1558.112377108
Atomization energy at 298.15 K (kcal/mol): -1566.911308306
Atomization enthalpy at 298.15 K (kcal/mol): -1575.801228309
Atomization free energy at 298.15 K (kcal/mol): -1449.668154255