Molecule SMILES: CC(C)(O)C(N)C#N
Rotational constants A, B, C (GHz): 2.78508, 1.73422, 1.37932
Dipole moment mu (Debye): 5.6228
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 971.5312
Zero-point vibrational energy (Hartree): 0.15149
Internal energy at 0 K (Hartree): -381.131358
Internal energy at 298.15 K (Hartree): -381.121677
Enthalpy at 298.15 K (Hartree): -381.120733
Free energy at 298.15 K (Hartree): -381.164999
Heat capacity at 298.15 K (cal/mol K): 35.378
Atomization energy at 0 K (kcal/mol): -1670.722004703
Atomization energy at 298.15 K (kcal/mol): -1680.644177011
Atomization enthalpy at 298.15 K (kcal/mol): -1690.720716533
Atomization free energy at 298.15 K (kcal/mol): -1551.088041362