Molecule SMILES: CC(O)C(N)C#N
Rotational constants A, B, C (GHz): 3.83134, 2.09958, 1.4405
Dipole moment mu (Debye): 3.9686
Isotropic polarizability alpha (Bohr^3): 57.69
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 825.7495
Zero-point vibrational energy (Hartree): 0.124257
Internal energy at 0 K (Hartree): -341.839596
Internal energy at 298.15 K (Hartree): -341.831335
Enthalpy at 298.15 K (Hartree): -341.83039
Free energy at 298.15 K (Hartree): -341.871873
Heat capacity at 298.15 K (cal/mol K): 29.255
Atomization energy at 0 K (kcal/mol): -1391.829394707
Atomization energy at 298.15 K (kcal/mol): -1399.976344054
Atomization enthalpy at 298.15 K (kcal/mol): -1408.273895561
Atomization free energy at 298.15 K (kcal/mol): -1293.837589267