Molecule SMILES: c1cncc(=O)cn1
Rotational constants A, B, C (GHz): 3.73832, 2.21962, 1.43709
Dipole moment mu (Debye): 2.0977
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0951
HOMO-LUMO gap (Hartree): 0.1577
Electronic spatial extent r2 (Bohr^2): 792.8843
Zero-point vibrational energy (Hartree): 0.08512
Internal energy at 0 K (Hartree): -377.530447
Internal energy at 298.15 K (Hartree): -377.524196
Enthalpy at 298.15 K (Hartree): -377.523252
Free energy at 298.15 K (Hartree): -377.561162
Heat capacity at 298.15 K (cal/mol K): 22.788
Atomization energy at 0 K (kcal/mol): -1294.672803746
Atomization energy at 298.15 K (kcal/mol): -1301.4160154601
Atomization enthalpy at 298.15 K (kcal/mol): -1307.934578952
Atomization free energy at 298.15 K (kcal/mol): -1213.315634387