Molecule SMILES: c1c([nH]nc1O)C#N
Rotational constants A, B, C (GHz): 7.60191, 1.29735, 1.10822
Dipole moment mu (Debye): 2.8889
Isotropic polarizability alpha (Bohr^3): 60.96
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 952.4084
Zero-point vibrational energy (Hartree): 0.074413
Internal energy at 0 K (Hartree): -393.615585
Internal energy at 298.15 K (Hartree): -393.60908
Enthalpy at 298.15 K (Hartree): -393.608136
Free energy at 298.15 K (Hartree): -393.646247
Heat capacity at 298.15 K (cal/mol K): 23.874
Atomization energy at 0 K (kcal/mol): -1199.493493644
Atomization energy at 298.15 K (kcal/mol): -1205.188137819
Atomization enthalpy at 298.15 K (kcal/mol): -1211.113705306
Atomization free energy at 298.15 K (kcal/mol): -1124.4804402751