Molecule SMILES: C1C2NC3=CNC=C3C12
Rotational constants A, B, C (GHz): 4.00198, 1.55214, 1.22093
Dipole moment mu (Debye): 1.4008
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.1724
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 999.1313
Zero-point vibrational energy (Hartree): 0.140148
Internal energy at 0 K (Hartree): -380.879559
Internal energy at 298.15 K (Hartree): -380.87282
Enthalpy at 298.15 K (Hartree): -380.871876
Free energy at 298.15 K (Hartree): -380.910252
Heat capacity at 298.15 K (cal/mol K): 28.225
Atomization energy at 0 K (kcal/mol): -1745.886287741
Atomization energy at 298.15 K (kcal/mol): -1756.767293801
Atomization enthalpy at 298.15 K (kcal/mol): -1766.250209809
Atomization free energy at 298.15 K (kcal/mol): -1628.902294907