Molecule SMILES: CC(CO)CC(N)C#N
Rotational constants A, B, C (GHz): 3.43206, 0.70068, 0.669
Dipole moment mu (Debye): 4.7608
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1723.9919
Zero-point vibrational energy (Hartree): 0.181221
Internal energy at 0 K (Hartree): -420.409198
Internal energy at 298.15 K (Hartree): -420.398238
Enthalpy at 298.15 K (Hartree): -420.397294
Free energy at 298.15 K (Hartree): -420.44586
Heat capacity at 298.15 K (cal/mol K): 38.905
Atomization energy at 0 K (kcal/mol): -1940.8784344011
Atomization energy at 298.15 K (kcal/mol): -1952.664308439
Atomization enthalpy at 298.15 K (kcal/mol): -1964.519208467
Atomization free energy at 298.15 K (kcal/mol): -1800.642095572