Molecule SMILES: CC(C)CCC(=O)C#N
Rotational constants A, B, C (GHz): 3.77536, 0.67081, 0.59664
Dipole moment mu (Debye): 3.8253
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2949
LUMO energy (Hartree): -0.0835
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1855.5374
Zero-point vibrational energy (Hartree): 0.167905
Internal energy at 0 K (Hartree): -403.182856
Internal energy at 298.15 K (Hartree): -403.172267
Enthalpy at 298.15 K (Hartree): -403.171323
Free energy at 298.15 K (Hartree): -403.219694
Heat capacity at 298.15 K (cal/mol K): 36.979
Atomization energy at 0 K (kcal/mol): -1947.7935835811
Atomization energy at 298.15 K (kcal/mol): -1958.9243382231
Atomization enthalpy at 298.15 K (kcal/mol): -1970.186242246
Atomization free energy at 298.15 K (kcal/mol): -1814.6612741411