Molecule SMILES: C1NC1C1=CN=CN=N1
Rotational constants A, B, C (GHz): 4.57466, 1.17398, 1.00106
Dipole moment mu (Debye): 3.0816
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.1662
Electronic spatial extent r2 (Bohr^2): 1143.7179
Zero-point vibrational energy (Hartree): 0.115236
Internal energy at 0 K (Hartree): -412.965875
Internal energy at 298.15 K (Hartree): -412.958811
Enthalpy at 298.15 K (Hartree): -412.957867
Free energy at 298.15 K (Hartree): -412.998039
Heat capacity at 298.15 K (cal/mol K): 26.167
Atomization energy at 0 K (kcal/mol): -1502.842011897
Atomization energy at 298.15 K (kcal/mol): -1511.7407170261
Atomization enthalpy at 298.15 K (kcal/mol): -1520.037641024
Atomization free energy at 298.15 K (kcal/mol): -1399.535832736