Molecule SMILES: c1cnn(c1C#N)C=O
Rotational constants A, B, C (GHz): 2.31401, 1.74665, 0.99535
Dipole moment mu (Debye): 3.1918
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2903
LUMO energy (Hartree): -0.0892
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1065.9659
Zero-point vibrational energy (Hartree): 0.079037
Internal energy at 0 K (Hartree): -431.709996
Internal energy at 298.15 K (Hartree): -431.70283
Enthalpy at 298.15 K (Hartree): -431.701886
Free energy at 298.15 K (Hartree): -431.742093
Heat capacity at 298.15 K (cal/mol K): 25.461
Atomization energy at 0 K (kcal/mol): -1354.889194895
Atomization energy at 298.15 K (kcal/mol): -1361.0582358741
Atomization enthalpy at 298.15 K (kcal/mol): -1367.576171857
Atomization free energy at 298.15 K (kcal/mol): -1271.649498536