Molecule SMILES: C1C2C3C4C1C=CC2N34
Rotational constants A, B, C (GHz): 2.85914, 2.30904, 2.05272
Dipole moment mu (Debye): 1.815
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 793.8208
Zero-point vibrational energy (Hartree): 0.152756
Internal energy at 0 K (Hartree): -364.784653
Internal energy at 298.15 K (Hartree): -364.779129
Enthalpy at 298.15 K (Hartree): -364.778185
Free energy at 298.15 K (Hartree): -364.814031
Heat capacity at 298.15 K (cal/mol K): 25.131
Atomization energy at 0 K (kcal/mol): -1834.9360899311
Atomization energy at 298.15 K (kcal/mol): -1847.4686996791
Atomization enthalpy at 298.15 K (kcal/mol): -1857.544611692
Atomization free energy at 298.15 K (kcal/mol): -1710.7495487951