Molecule SMILES: CC(CO)CNCC#N
Rotational constants A, B, C (GHz): 5.48185, 0.53681, 0.50832
Dipole moment mu (Debye): 5.2864
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 2103.3294
Zero-point vibrational energy (Hartree): 0.181042
Internal energy at 0 K (Hartree): -420.401832
Internal energy at 298.15 K (Hartree): -420.390883
Enthalpy at 298.15 K (Hartree): -420.389939
Free energy at 298.15 K (Hartree): -420.439007
Heat capacity at 298.15 K (cal/mol K): 37.94
Atomization energy at 0 K (kcal/mol): -1936.2562031071
Atomization energy at 298.15 K (kcal/mol): -1948.048979744
Atomization enthalpy at 298.15 K (kcal/mol): -1959.903879772
Atomization free energy at 298.15 K (kcal/mol): -1796.341776395