Molecule SMILES: CC(=O)C#N
Rotational constants A, B, C (GHz): 10.16063, 4.15847, 3.0056
Dipole moment mu (Debye): 3.3351
Isotropic polarizability alpha (Bohr^3): 37.08
HOMO energy (Hartree): -0.3007
LUMO energy (Hartree): -0.0889
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 397.7757
Zero-point vibrational energy (Hartree): 0.05451
Internal energy at 0 K (Hartree): -246.027383
Internal energy at 298.15 K (Hartree): -246.022024
Enthalpy at 298.15 K (Hartree): -246.02108
Free energy at 298.15 K (Hartree): -246.055769
Heat capacity at 298.15 K (cal/mol K): 16.963
Atomization energy at 0 K (kcal/mol): -839.486560272
Atomization energy at 298.15 K (kcal/mol): -843.23404402
Atomization enthalpy at 298.15 K (kcal/mol): -847.382506019
Atomization free energy at 298.15 K (kcal/mol): -791.042865472