Molecule SMILES: C1NC11C2C3C=CC1N23
Rotational constants A, B, C (GHz): 3.51051, 1.69108, 1.48633
Dipole moment mu (Debye): 2.4071
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 916.6915
Zero-point vibrational energy (Hartree): 0.138513
Internal energy at 0 K (Hartree): -380.789749
Internal energy at 298.15 K (Hartree): -380.783297
Enthalpy at 298.15 K (Hartree): -380.782353
Free energy at 298.15 K (Hartree): -380.820287
Heat capacity at 298.15 K (cal/mol K): 26.981
Atomization energy at 0 K (kcal/mol): -1689.529704451
Atomization energy at 298.15 K (kcal/mol): -1700.5908055941
Atomization enthalpy at 298.15 K (kcal/mol): -1710.073721602
Atomization free energy at 298.15 K (kcal/mol): -1572.448447722