Molecule SMILES: CC(CC(C)C#N)C=O
Rotational constants A, B, C (GHz): 2.40655, 0.87398, 0.82244
Dipole moment mu (Debye): 5.034
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1524.3846
Zero-point vibrational energy (Hartree): 0.16802
Internal energy at 0 K (Hartree): -403.182017
Internal energy at 298.15 K (Hartree): -403.171322
Enthalpy at 298.15 K (Hartree): -403.170378
Free energy at 298.15 K (Hartree): -403.219267
Heat capacity at 298.15 K (cal/mol K): 36.934
Atomization energy at 0 K (kcal/mol): -1947.26710353
Atomization energy at 298.15 K (kcal/mol): -1958.331342218
Atomization enthalpy at 298.15 K (kcal/mol): -1969.593246241
Atomization free energy at 298.15 K (kcal/mol): -1814.3933277981