Molecule SMILES: CCC(OCC=O)C#N
Rotational constants A, B, C (GHz): 2.11989, 0.94065, 0.67917
Dipole moment mu (Debye): 3.7756
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1613.0969
Zero-point vibrational energy (Hartree): 0.143794
Internal energy at 0 K (Hartree): -439.09535
Internal energy at 298.15 K (Hartree): -439.084918
Enthalpy at 298.15 K (Hartree): -439.083974
Free energy at 298.15 K (Hartree): -439.132468
Heat capacity at 298.15 K (cal/mol K): 34.946
Atomization energy at 0 K (kcal/mol): -1756.5495481781
Atomization energy at 298.15 K (kcal/mol): -1766.001088736
Atomization enthalpy at 298.15 K (kcal/mol): -1776.077000749
Atomization free energy at 298.15 K (kcal/mol): -1636.707879358