Molecule SMILES: Cc1c(con1)N
Rotational constants A, B, C (GHz): 3.75327, 3.30139, 1.78029
Dipole moment mu (Debye): 3.8733
Isotropic polarizability alpha (Bohr^3): 55.74
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 675.0011
Zero-point vibrational energy (Hartree): 0.102447
Internal energy at 0 K (Hartree): -340.629283
Internal energy at 298.15 K (Hartree): -340.622621
Enthalpy at 298.15 K (Hartree): -340.621677
Free energy at 298.15 K (Hartree): -340.659656
Heat capacity at 298.15 K (cal/mol K): 24.167
Atomization energy at 0 K (kcal/mol): -1260.198714304
Atomization energy at 298.15 K (kcal/mol): -1267.571945054
Atomization enthalpy at 298.15 K (kcal/mol): -1274.68413206
Atomization free energy at 298.15 K (kcal/mol): -1174.3830935