Molecule SMILES: c1cncncc1=O
Rotational constants A, B, C (GHz): 3.89233, 2.16098, 1.45535
Dipole moment mu (Debye): 1.6683
Isotropic polarizability alpha (Bohr^3): 66.82
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0948
HOMO-LUMO gap (Hartree): 0.1579
Electronic spatial extent r2 (Bohr^2): 787.3565
Zero-point vibrational energy (Hartree): 0.085405
Internal energy at 0 K (Hartree): -377.538467
Internal energy at 298.15 K (Hartree): -377.532265
Enthalpy at 298.15 K (Hartree): -377.531321
Free energy at 298.15 K (Hartree): -377.56895
Heat capacity at 298.15 K (cal/mol K): 22.731
Atomization energy at 0 K (kcal/mol): -1299.7054259261
Atomization energy at 298.15 K (kcal/mol): -1306.4793855811
Atomization enthalpy at 298.15 K (kcal/mol): -1312.997949073
Atomization free energy at 298.15 K (kcal/mol): -1218.202674479