Molecule SMILES: Cc1cn2c([nH]1)ncn2
Rotational constants A, B, C (GHz): 5.37564, 1.32333, 1.069
Dipole moment mu (Debye): 4.8002
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1071.821
Zero-point vibrational energy (Hartree): 0.116124
Internal energy at 0 K (Hartree): -413.030239
Internal energy at 298.15 K (Hartree): -413.023141
Enthalpy at 298.15 K (Hartree): -413.022197
Free energy at 298.15 K (Hartree): -413.061646
Heat capacity at 298.15 K (cal/mol K): 26.959
Atomization energy at 0 K (kcal/mol): -1543.231001173
Atomization energy at 298.15 K (kcal/mol): -1552.108370996
Atomization enthalpy at 298.15 K (kcal/mol): -1560.405294994
Atomization free energy at 298.15 K (kcal/mol): -1439.4497976991