Molecule SMILES: CC(CCC#N)C(C)=O
Rotational constants A, B, C (GHz): 3.50962, 0.7088, 0.65119
Dipole moment mu (Debye): 5.691
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1738.3037
Zero-point vibrational energy (Hartree): 0.168137
Internal energy at 0 K (Hartree): -403.19345
Internal energy at 298.15 K (Hartree): -403.182718
Enthalpy at 298.15 K (Hartree): -403.181773
Free energy at 298.15 K (Hartree): -403.230649
Heat capacity at 298.15 K (cal/mol K): 37.012
Atomization energy at 0 K (kcal/mol): -1954.441413927
Atomization energy at 298.15 K (kcal/mol): -1965.4824347821
Atomization enthalpy at 298.15 K (kcal/mol): -1976.743711296
Atomization free energy at 298.15 K (kcal/mol): -1821.5356352361