Molecule SMILES: CCCc1cccnc1
Rotational constants A, B, C (GHz): 4.49714, 0.85683, 0.76886
Dipole moment mu (Debye): 2.3483
Isotropic polarizability alpha (Bohr^3): 88.87
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1537.4378
Zero-point vibrational energy (Hartree): 0.173141
Internal energy at 0 K (Hartree): -366.08301
Internal energy at 298.15 K (Hartree): -366.074442
Enthalpy at 298.15 K (Hartree): -366.073498
Free energy at 298.15 K (Hartree): -366.117265
Heat capacity at 298.15 K (cal/mol K): 31.79
Atomization energy at 0 K (kcal/mol): -2021.81517273
Atomization energy at 298.15 K (kcal/mol): -2034.21475057
Atomization enthalpy at 298.15 K (kcal/mol): -2045.476654593
Atomization free energy at 298.15 K (kcal/mol): -1887.318031215