Molecule SMILES: c1c(noc(=O)n1)C#N
Rotational constants A, B, C (GHz): 5.89604, 1.08601, 0.91709
Dipole moment mu (Debye): 1.8298
Isotropic polarizability alpha (Bohr^3): 63.68
HOMO energy (Hartree): -0.3073
LUMO energy (Hartree): -0.1466
HOMO-LUMO gap (Hartree): 0.1607
Electronic spatial extent r2 (Bohr^2): 1115.7273
Zero-point vibrational energy (Hartree): 0.053769
Internal energy at 0 K (Hartree): -467.594397
Internal energy at 298.15 K (Hartree): -467.587453
Enthalpy at 298.15 K (Hartree): -467.586508
Free energy at 298.15 K (Hartree): -467.626785
Heat capacity at 298.15 K (cal/mol K): 24.384
Atomization energy at 0 K (kcal/mol): -1146.0165491551
Atomization energy at 298.15 K (kcal/mol): -1150.547164135
Atomization enthalpy at 298.15 K (kcal/mol): -1155.878480599
Atomization free energy at 298.15 K (kcal/mol): -1076.074396015