Molecule SMILES: C1NC1C1=NC=CN=N1
Rotational constants A, B, C (GHz): 4.57632, 1.20524, 1.02318
Dipole moment mu (Debye): 2.866
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 1130.2585
Zero-point vibrational energy (Hartree): 0.115043
Internal energy at 0 K (Hartree): -412.96419
Internal energy at 298.15 K (Hartree): -412.95712
Enthalpy at 298.15 K (Hartree): -412.956176
Free energy at 298.15 K (Hartree): -412.996377
Heat capacity at 298.15 K (cal/mol K): 26.205
Atomization energy at 0 K (kcal/mol): -1501.784659232
Atomization energy at 298.15 K (kcal/mol): -1510.679599307
Atomization enthalpy at 298.15 K (kcal/mol): -1518.976523305
Atomization free energy at 298.15 K (kcal/mol): -1398.492912778