Molecule SMILES: CC(=O)C1CC1C#N
Rotational constants A, B, C (GHz): 3.17824, 1.64558, 1.34603
Dipole moment mu (Debye): 5.8626
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 950.3089
Zero-point vibrational energy (Hartree): 0.117562
Internal energy at 0 K (Hartree): -362.687093
Internal energy at 298.15 K (Hartree): -362.678941
Enthalpy at 298.15 K (Hartree): -362.677997
Free energy at 298.15 K (Hartree): -362.720276
Heat capacity at 298.15 K (cal/mol K): 28.702
Atomization energy at 0 K (kcal/mol): -1541.2311299901
Atomization energy at 298.15 K (kcal/mol): -1549.447732836
Atomization enthalpy at 298.15 K (kcal/mol): -1557.745284343
Atomization free energy at 298.15 K (kcal/mol): -1441.674317104