Molecule SMILES: CC(CO)C(N)C#N
Rotational constants A, B, C (GHz): 3.64901, 1.16324, 1.05681
Dipole moment mu (Debye): 3.9002
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1154.2283
Zero-point vibrational energy (Hartree): 0.152958
Internal energy at 0 K (Hartree): -381.123967
Internal energy at 298.15 K (Hartree): -381.114306
Enthalpy at 298.15 K (Hartree): -381.113362
Free energy at 298.15 K (Hartree): -381.158377
Heat capacity at 298.15 K (cal/mol K): 34.028
Atomization energy at 0 K (kcal/mol): -1666.084085684
Atomization energy at 298.15 K (kcal/mol): -1676.018808172
Atomization enthalpy at 298.15 K (kcal/mol): -1686.095347694
Atomization free energy at 298.15 K (kcal/mol): -1546.932676764