Molecule SMILES: CCCc1nccn1C
Rotational constants A, B, C (GHz): 3.14259, 1.04083, 0.83784
Dipole moment mu (Debye): 3.6435
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1442.3436
Zero-point vibrational energy (Hartree): 0.183483
Internal energy at 0 K (Hartree): -383.320336
Internal energy at 298.15 K (Hartree): -383.310743
Enthalpy at 298.15 K (Hartree): -383.309798
Free energy at 298.15 K (Hartree): -383.35565
Heat capacity at 298.15 K (cal/mol K): 34.463
Atomization energy at 0 K (kcal/mol): -2021.792582406
Atomization energy at 298.15 K (kcal/mol): -2034.4368887561
Atomization enthalpy at 298.15 K (kcal/mol): -2046.291161275
Atomization free energy at 298.15 K (kcal/mol): -1880.9663851171