Molecule SMILES: CC(C)(CO)NCC#N
Rotational constants A, B, C (GHz): 3.64702, 0.7464, 0.7233
Dipole moment mu (Debye): 3.9143
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1620.8906
Zero-point vibrational energy (Hartree): 0.180246
Internal energy at 0 K (Hartree): -420.40462
Internal energy at 298.15 K (Hartree): -420.393728
Enthalpy at 298.15 K (Hartree): -420.392784
Free energy at 298.15 K (Hartree): -420.440774
Heat capacity at 298.15 K (cal/mol K): 39.168
Atomization energy at 0 K (kcal/mol): -1938.0056981991
Atomization energy at 298.15 K (kcal/mol): -1949.8342428491
Atomization enthalpy at 298.15 K (kcal/mol): -1961.6891428771
Atomization free energy at 298.15 K (kcal/mol): -1797.450584798