Molecule SMILES: CCC(C)(CC#N)C=O
Rotational constants A, B, C (GHz): 2.60931, 1.11412, 0.96507
Dipole moment mu (Debye): 5.3196
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1313.7844
Zero-point vibrational energy (Hartree): 0.167746
Internal energy at 0 K (Hartree): -403.181519
Internal energy at 298.15 K (Hartree): -403.170937
Enthalpy at 298.15 K (Hartree): -403.169992
Free energy at 298.15 K (Hartree): -403.217578
Heat capacity at 298.15 K (cal/mol K): 37.349
Atomization energy at 0 K (kcal/mol): -1946.954604048
Atomization energy at 298.15 K (kcal/mol): -1958.0897512531
Atomization enthalpy at 298.15 K (kcal/mol): -1969.351027767
Atomization free energy at 298.15 K (kcal/mol): -1813.3334650971