Molecule SMILES: Cc1nccn1C
Rotational constants A, B, C (GHz): 3.87635, 3.32907, 1.83223
Dipole moment mu (Debye): 3.7673
Isotropic polarizability alpha (Bohr^3): 62.88
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 691.9459
Zero-point vibrational energy (Hartree): 0.126291
Internal energy at 0 K (Hartree): -304.744503
Internal energy at 298.15 K (Hartree): -304.737403
Enthalpy at 298.15 K (Hartree): -304.736458
Free energy at 298.15 K (Hartree): -304.77634
Heat capacity at 298.15 K (cal/mol K): 24.819
Atomization energy at 0 K (kcal/mol): -1468.833534133
Atomization energy at 298.15 K (kcal/mol): -1477.709648938
Atomization enthalpy at 298.15 K (kcal/mol): -1486.007200445
Atomization free energy at 298.15 K (kcal/mol): -1370.821648405