Molecule SMILES: CC(O)CN(C)CC#N
Rotational constants A, B, C (GHz): 3.0152, 0.82644, 0.75774
Dipole moment mu (Debye): 4.0957
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1586.9071
Zero-point vibrational energy (Hartree): 0.180773
Internal energy at 0 K (Hartree): -420.404911
Internal energy at 298.15 K (Hartree): -420.394403
Enthalpy at 298.15 K (Hartree): -420.393459
Free energy at 298.15 K (Hartree): -420.440983
Heat capacity at 298.15 K (cal/mol K): 37.724
Atomization energy at 0 K (kcal/mol): -1938.1883033181
Atomization energy at 298.15 K (kcal/mol): -1950.257811424
Atomization enthalpy at 298.15 K (kcal/mol): -1962.112711452
Atomization free energy at 298.15 K (kcal/mol): -1797.581734179