Molecule SMILES: NC12C=CN3C=NC1C23
Rotational constants A, B, C (GHz): 3.22676, 1.99724, 1.56379
Dipole moment mu (Debye): 2.6051
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 856.5703
Zero-point vibrational energy (Hartree): 0.12706
Internal energy at 0 K (Hartree): -396.887042
Internal energy at 298.15 K (Hartree): -396.880509
Enthalpy at 298.15 K (Hartree): -396.879564
Free energy at 298.15 K (Hartree): -396.917399
Heat capacity at 298.15 K (cal/mol K): 27.374
Atomization energy at 0 K (kcal/mol): -1601.977766244
Atomization energy at 298.15 K (kcal/mol): -1612.0988589051
Atomization enthalpy at 298.15 K (kcal/mol): -1620.988151399
Atomization free energy at 298.15 K (kcal/mol): -1491.160304353