Molecule SMILES: CCC(=O)C(CO)C#N
Rotational constants A, B, C (GHz): 2.59957, 1.03462, 0.76875
Dipole moment mu (Debye): 1.6488
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1463.3765
Zero-point vibrational energy (Hartree): 0.144627
Internal energy at 0 K (Hartree): -439.115345
Internal energy at 298.15 K (Hartree): -439.104917
Enthalpy at 298.15 K (Hartree): -439.103973
Free energy at 298.15 K (Hartree): -439.152513
Heat capacity at 298.15 K (cal/mol K): 35.71
Atomization energy at 0 K (kcal/mol): -1769.0965906331
Atomization energy at 298.15 K (kcal/mol): -1778.550641227
Atomization enthalpy at 298.15 K (kcal/mol): -1788.62655324
Atomization free energy at 298.15 K (kcal/mol): -1649.286297263