Molecule SMILES: c1cncc(cc1=O)N
Rotational constants A, B, C (GHz): 2.39494, 1.66715, 0.98352
Dipole moment mu (Debye): 4.5452
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0858
HOMO-LUMO gap (Hartree): 0.1468
Electronic spatial extent r2 (Bohr^2): 1123.5984
Zero-point vibrational energy (Hartree): 0.114438
Internal energy at 0 K (Hartree): -416.841331
Internal energy at 298.15 K (Hartree): -416.833607
Enthalpy at 298.15 K (Hartree): -416.832663
Free energy at 298.15 K (Hartree): -416.873957
Heat capacity at 298.15 K (cal/mol K): 29.26
Atomization energy at 0 K (kcal/mol): -1585.5646408401
Atomization energy at 298.15 K (kcal/mol): -1594.049817538
Atomization enthalpy at 298.15 K (kcal/mol): -1602.346741536
Atomization free energy at 298.15 K (kcal/mol): -1482.908561003