Molecule SMILES: c1c(c(c[nH]1)C#N)C=O
Rotational constants A, B, C (GHz): 2.19242, 1.61163, 0.92884
Dipole moment mu (Debye): 6.652
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1142.1458
Zero-point vibrational energy (Hartree): 0.091177
Internal energy at 0 K (Hartree): -415.676792
Internal energy at 298.15 K (Hartree): -415.669326
Enthalpy at 298.15 K (Hartree): -415.668382
Free energy at 298.15 K (Hartree): -415.709158
Heat capacity at 298.15 K (cal/mol K): 27.06
Atomization energy at 0 K (kcal/mol): -1482.657557403
Atomization energy at 298.15 K (kcal/mol): -1489.5275259351
Atomization enthalpy at 298.15 K (kcal/mol): -1496.638457923
Atomization free energy at 298.15 K (kcal/mol): -1393.209286998