Molecule SMILES: Cc1noc2n1ncn2
Rotational constants A, B, C (GHz): 3.48814, 1.80887, 1.20006
Dipole moment mu (Debye): 3.1012
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 940.8429
Zero-point vibrational energy (Hartree): 0.091684
Internal energy at 0 K (Hartree): -448.918965
Internal energy at 298.15 K (Hartree): -448.912395
Enthalpy at 298.15 K (Hartree): -448.911451
Free energy at 298.15 K (Hartree): -448.950086
Heat capacity at 298.15 K (cal/mol K): 24.359
Atomization energy at 0 K (kcal/mol): -1337.072331858
Atomization energy at 298.15 K (kcal/mol): -1344.503293436
Atomization enthalpy at 298.15 K (kcal/mol): -1351.614225424
Atomization free energy at 298.15 K (kcal/mol): -1246.22659891