Molecule SMILES: Cc1nnc2n1cno2
Rotational constants A, B, C (GHz): 3.60481, 1.70934, 1.168
Dipole moment mu (Debye): 5.6541
Isotropic polarizability alpha (Bohr^3): 64.73
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 959.6868
Zero-point vibrational energy (Hartree): 0.090872
Internal energy at 0 K (Hartree): -448.901044
Internal energy at 298.15 K (Hartree): -448.894384
Enthalpy at 298.15 K (Hartree): -448.89344
Free energy at 298.15 K (Hartree): -448.93222
Heat capacity at 298.15 K (cal/mol K): 24.786
Atomization energy at 0 K (kcal/mol): -1325.826743069
Atomization energy at 298.15 K (kcal/mol): -1333.201228837
Atomization enthalpy at 298.15 K (kcal/mol): -1340.312160825
Atomization free energy at 298.15 K (kcal/mol): -1235.015523116