Molecule SMILES: C1C2CNC3=C2N1C=N3
Rotational constants A, B, C (GHz): 3.11668, 2.2631, 1.50273
Dipole moment mu (Debye): 3.0247
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.1949
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 847.4756
Zero-point vibrational energy (Hartree): 0.128031
Internal energy at 0 K (Hartree): -396.85913
Internal energy at 298.15 K (Hartree): -396.852779
Enthalpy at 298.15 K (Hartree): -396.851835
Free energy at 298.15 K (Hartree): -396.889637
Heat capacity at 298.15 K (cal/mol K): 25.654
Atomization energy at 0 K (kcal/mol): -1584.462735036
Atomization energy at 298.15 K (kcal/mol): -1594.6980343351
Atomization enthalpy at 298.15 K (kcal/mol): -1603.587954338
Atomization free energy at 298.15 K (kcal/mol): -1473.739399495