Molecule SMILES: CNc1ncc(nn1)N
Rotational constants A, B, C (GHz): 5.02122, 1.07195, 0.88987
Dipole moment mu (Debye): 2.3435
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1483
Electronic spatial extent r2 (Bohr^2): 1271.1168
Zero-point vibrational energy (Hartree): 0.125784
Internal energy at 0 K (Hartree): -430.267227
Internal energy at 298.15 K (Hartree): -430.258715
Enthalpy at 298.15 K (Hartree): -430.257771
Free energy at 298.15 K (Hartree): -430.300478
Heat capacity at 298.15 K (cal/mol K): 31.153
Atomization energy at 0 K (kcal/mol): -1542.996312807
Atomization energy at 298.15 K (kcal/mol): -1551.874310139
Atomization enthalpy at 298.15 K (kcal/mol): -1560.764230142
Atomization free energy at 298.15 K (kcal/mol): -1433.378648124