Molecule SMILES: CC12NC3=NC4C(C14)C23
Rotational constants A, B, C (GHz): 3.19379, 2.14097, 1.67928
Dipole moment mu (Debye): 3.9191
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.1652
Electronic spatial extent r2 (Bohr^2): 838.2267
Zero-point vibrational energy (Hartree): 0.136804
Internal energy at 0 K (Hartree): -380.743191
Internal energy at 298.15 K (Hartree): -380.73671
Enthalpy at 298.15 K (Hartree): -380.735766
Free energy at 298.15 K (Hartree): -380.773433
Heat capacity at 298.15 K (cal/mol K): 27.693
Atomization energy at 0 K (kcal/mol): -1660.314140429
Atomization energy at 298.15 K (kcal/mol): -1671.357043811
Atomization enthalpy at 298.15 K (kcal/mol): -1680.839959819
Atomization free energy at 298.15 K (kcal/mol): -1543.047141036