Molecule SMILES: C(CC=O)CC#N
Rotational constants A, B, C (GHz): 12.94693, 0.88307, 0.85533
Dipole moment mu (Debye): 2.7686
Isotropic polarizability alpha (Bohr^3): 59.33
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1232.5847
Zero-point vibrational energy (Hartree): 0.111941
Internal energy at 0 K (Hartree): -324.603913
Internal energy at 298.15 K (Hartree): -324.596044
Enthalpy at 298.15 K (Hartree): -324.595099
Free energy at 298.15 K (Hartree): -324.637147
Heat capacity at 298.15 K (cal/mol K): 25.84
Atomization energy at 0 K (kcal/mol): -1392.882982318
Atomization energy at 298.15 K (kcal/mol): -1400.387989958
Atomization enthalpy at 298.15 K (kcal/mol): -1408.09254546
Atomization free energy at 298.15 K (kcal/mol): -1302.485290796