Molecule SMILES: C1C2CN3C=NC=C3C12
Rotational constants A, B, C (GHz): 4.01542, 1.5831, 1.2457
Dipole moment mu (Debye): 4.3037
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 984.5901
Zero-point vibrational energy (Hartree): 0.140886
Internal energy at 0 K (Hartree): -380.901992
Internal energy at 298.15 K (Hartree): -380.895618
Enthalpy at 298.15 K (Hartree): -380.894674
Free energy at 298.15 K (Hartree): -380.932658
Heat capacity at 298.15 K (cal/mol K): 25.99
Atomization energy at 0 K (kcal/mol): -1759.963197138
Atomization energy at 298.15 K (kcal/mol): -1771.0732439831
Atomization enthalpy at 298.15 K (kcal/mol): -1780.556159991
Atomization free energy at 298.15 K (kcal/mol): -1642.962261561