Molecule SMILES: CC(O)C(C)C(N)C#N
Rotational constants A, B, C (GHz): 2.69706, 1.07605, 0.80885
Dipole moment mu (Debye): 1.3969
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1421.9139
Zero-point vibrational energy (Hartree): 0.18182
Internal energy at 0 K (Hartree): -420.420817
Internal energy at 298.15 K (Hartree): -420.41043
Enthalpy at 298.15 K (Hartree): -420.409485
Free energy at 298.15 K (Hartree): -420.456088
Heat capacity at 298.15 K (cal/mol K): 38.417
Atomization energy at 0 K (kcal/mol): -1948.1694614721
Atomization energy at 298.15 K (kcal/mol): -1960.3148981671
Atomization enthalpy at 298.15 K (kcal/mol): -1972.169170686
Atomization free energy at 298.15 K (kcal/mol): -1807.0602576241