Molecule SMILES: CC(C)(CCC#N)C=O
Rotational constants A, B, C (GHz): 3.20534, 0.77222, 0.73294
Dipole moment mu (Debye): 3.4627
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1590.5955
Zero-point vibrational energy (Hartree): 0.167798
Internal energy at 0 K (Hartree): -403.182397
Internal energy at 298.15 K (Hartree): -403.171802
Enthalpy at 298.15 K (Hartree): -403.170858
Free energy at 298.15 K (Hartree): -403.218811
Heat capacity at 298.15 K (cal/mol K): 37.272
Atomization energy at 0 K (kcal/mol): -1947.50555695
Atomization energy at 298.15 K (kcal/mol): -1958.6325465381
Atomization enthalpy at 298.15 K (kcal/mol): -1969.894450561
Atomization free energy at 298.15 K (kcal/mol): -1814.1071836941