Molecule SMILES: c1cc(c(nc1)C=O)N
Rotational constants A, B, C (GHz): 3.16647, 1.53429, 1.03356
Dipole moment mu (Debye): 3.7243
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.1559
Electronic spatial extent r2 (Bohr^2): 1076.6214
Zero-point vibrational energy (Hartree): 0.114557
Internal energy at 0 K (Hartree): -416.88921
Internal energy at 298.15 K (Hartree): -416.88159
Enthalpy at 298.15 K (Hartree): -416.880645
Free energy at 298.15 K (Hartree): -416.921572
Heat capacity at 298.15 K (cal/mol K): 28.695
Atomization energy at 0 K (kcal/mol): -1615.609144251
Atomization energy at 298.15 K (kcal/mol): -1624.1595818851
Atomization enthalpy at 298.15 K (kcal/mol): -1632.455878374
Atomization free energy at 298.15 K (kcal/mol): -1512.7874020381