Molecule SMILES: c1[nH]c(c(n1)C#N)C=O
Rotational constants A, B, C (GHz): 2.40429, 1.58069, 0.95369
Dipole moment mu (Debye): 4.9074
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0924
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 1103.5178
Zero-point vibrational energy (Hartree): 0.079688
Internal energy at 0 K (Hartree): -431.734362
Internal energy at 298.15 K (Hartree): -431.727166
Enthalpy at 298.15 K (Hartree): -431.726222
Free energy at 298.15 K (Hartree): -431.766529
Heat capacity at 298.15 K (cal/mol K): 25.6
Atomization energy at 0 K (kcal/mol): -1370.179079189
Atomization energy at 298.15 K (kcal/mol): -1376.329294898
Atomization enthalpy at 298.15 K (kcal/mol): -1382.847230881
Atomization free energy at 298.15 K (kcal/mol): -1286.98330846