Molecule SMILES: c1c(c[nH]c1C=O)C#N
Rotational constants A, B, C (GHz): 6.98937, 0.87194, 0.77523
Dipole moment mu (Debye): 2.6704
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1334.5347
Zero-point vibrational energy (Hartree): 0.091343
Internal energy at 0 K (Hartree): -415.683299
Internal energy at 298.15 K (Hartree): -415.675926
Enthalpy at 298.15 K (Hartree): -415.674982
Free energy at 298.15 K (Hartree): -415.71552
Heat capacity at 298.15 K (cal/mol K): 26.752
Atomization energy at 0 K (kcal/mol): -1486.740758466
Atomization energy at 298.15 K (kcal/mol): -1493.669085335
Atomization enthalpy at 298.15 K (kcal/mol): -1500.780017323
Atomization free energy at 298.15 K (kcal/mol): -1397.2014992561