Molecule SMILES: c1c([nH]c(n1)O)C#N
Rotational constants A, B, C (GHz): 6.89695, 1.34935, 1.12856
Dipole moment mu (Debye): 4.0721
Isotropic polarizability alpha (Bohr^3): 61.29
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 938.1631
Zero-point vibrational energy (Hartree): 0.0747
Internal energy at 0 K (Hartree): -393.640069
Internal energy at 298.15 K (Hartree): -393.633629
Enthalpy at 298.15 K (Hartree): -393.632685
Free energy at 298.15 K (Hartree): -393.670711
Heat capacity at 298.15 K (cal/mol K): 23.63
Atomization energy at 0 K (kcal/mol): -1214.857424
Atomization energy at 298.15 K (kcal/mol): -1220.59285626
Atomization enthalpy at 298.15 K (kcal/mol): -1226.518423747
Atomization free energy at 298.15 K (kcal/mol): -1139.831820451