Molecule SMILES: CCC(C)(O)C(=O)C#N
Rotational constants A, B, C (GHz): 2.31458, 1.23709, 1.05181
Dipole moment mu (Debye): 3.3947
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): -0.09
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1231.6002
Zero-point vibrational energy (Hartree): 0.143608
Internal energy at 0 K (Hartree): -439.109764
Internal energy at 298.15 K (Hartree): -439.099233
Enthalpy at 298.15 K (Hartree): -439.098289
Free energy at 298.15 K (Hartree): -439.145921
Heat capacity at 298.15 K (cal/mol K): 37.033
Atomization energy at 0 K (kcal/mol): -1765.5944629041
Atomization energy at 298.15 K (kcal/mol): -1774.9838800711
Atomization enthalpy at 298.15 K (kcal/mol): -1785.0597920841
Atomization free energy at 298.15 K (kcal/mol): -1645.149757935