Molecule SMILES: CC(O)CCC(N)C#N
Rotational constants A, B, C (GHz): 3.4764, 0.67505, 0.58675
Dipole moment mu (Debye): 4.0139
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1874.2358
Zero-point vibrational energy (Hartree): 0.181144
Internal energy at 0 K (Hartree): -420.418995
Internal energy at 298.15 K (Hartree): -420.40809
Enthalpy at 298.15 K (Hartree): -420.407146
Free energy at 298.15 K (Hartree): -420.455883
Heat capacity at 298.15 K (cal/mol K): 38.882
Atomization energy at 0 K (kcal/mol): -1947.0261400741
Atomization energy at 298.15 K (kcal/mol): -1958.846527107
Atomization enthalpy at 298.15 K (kcal/mol): -1970.701427135
Atomization free energy at 298.15 K (kcal/mol): -1806.9316182791