Molecule SMILES: CNC=Nc1c[nH]nn1
Rotational constants A, B, C (GHz): 6.42446, 0.80576, 0.71921
Dipole moment mu (Debye): 2.7798
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1511.7079
Zero-point vibrational energy (Hartree): 0.125751
Internal energy at 0 K (Hartree): -430.251165
Internal energy at 298.15 K (Hartree): -430.242348
Enthalpy at 298.15 K (Hartree): -430.241404
Free energy at 298.15 K (Hartree): -430.286165
Heat capacity at 298.15 K (cal/mol K): 30.332
Atomization energy at 0 K (kcal/mol): -1532.917263249
Atomization energy at 298.15 K (kcal/mol): -1541.603870336
Atomization enthalpy at 298.15 K (kcal/mol): -1550.493790339
Atomization free energy at 298.15 K (kcal/mol): -1424.397111807