Molecule SMILES: CC(=O)CC1(CO1)C#N
Rotational constants A, B, C (GHz): 2.39575, 1.23822, 1.05544
Dipole moment mu (Debye): 4.2002
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1186.4836
Zero-point vibrational energy (Hartree): 0.121002
Internal energy at 0 K (Hartree): -437.889139
Internal energy at 298.15 K (Hartree): -437.87981
Enthalpy at 298.15 K (Hartree): -437.878866
Free energy at 298.15 K (Hartree): -437.924381
Heat capacity at 298.15 K (cal/mol K): 32.591
Atomization energy at 0 K (kcal/mol): -1627.4929096931
Atomization energy at 298.15 K (kcal/mol): -1635.8594871901
Atomization enthalpy at 298.15 K (kcal/mol): -1644.749407193
Atomization free energy at 298.15 K (kcal/mol): -1519.844995761