Molecule SMILES: CC(O)CC#N
Rotational constants A, B, C (GHz): 8.13877, 2.09686, 1.78822
Dipole moment mu (Debye): 4.9064
Isotropic polarizability alpha (Bohr^3): 50.45
HOMO energy (Hartree): -0.2866
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 674.7315
Zero-point vibrational energy (Hartree): 0.106844
Internal energy at 0 K (Hartree): -286.508374
Internal energy at 298.15 K (Hartree): -286.501342
Enthalpy at 298.15 K (Hartree): -286.500397
Free energy at 298.15 K (Hartree): -286.539045
Heat capacity at 298.15 K (cal/mol K): 24.229
Atomization energy at 0 K (kcal/mol): -1236.779450915
Atomization energy at 298.15 K (kcal/mol): -1243.920503335
Atomization enthalpy at 298.15 K (kcal/mol): -1251.032690341
Atomization free energy at 298.15 K (kcal/mol): -1153.900572231