Molecule SMILES: c1c(cncc1O)C#N
Rotational constants A, B, C (GHz): 3.54662, 1.21274, 0.90372
Dipole moment mu (Debye): 3.7629
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0671
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1169.4689
Zero-point vibrational energy (Hartree): 0.091496
Internal energy at 0 K (Hartree): -415.679743
Internal energy at 298.15 K (Hartree): -415.672628
Enthalpy at 298.15 K (Hartree): -415.671683
Free energy at 298.15 K (Hartree): -415.711412
Heat capacity at 298.15 K (cal/mol K): 26.784
Atomization energy at 0 K (kcal/mol): -1484.509336462
Atomization energy at 298.15 K (kcal/mol): -1491.599560653
Atomization enthalpy at 298.15 K (kcal/mol): -1498.709865132
Atomization free energy at 298.15 K (kcal/mol): -1394.6236922841