Molecule SMILES: CC(=O)C1CC(O1)C#N
Rotational constants A, B, C (GHz): 4.76491, 0.89373, 0.79652
Dipole moment mu (Debye): 2.4507
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1380.275
Zero-point vibrational energy (Hartree): 0.12205
Internal energy at 0 K (Hartree): -437.89293
Internal energy at 298.15 K (Hartree): -437.883788
Enthalpy at 298.15 K (Hartree): -437.882844
Free energy at 298.15 K (Hartree): -437.928868
Heat capacity at 298.15 K (cal/mol K): 31.308
Atomization energy at 0 K (kcal/mol): -1629.8717963121
Atomization energy at 298.15 K (kcal/mol): -1638.355717992
Atomization enthalpy at 298.15 K (kcal/mol): -1647.245637995
Atomization free energy at 298.15 K (kcal/mol): -1522.6606286441