Molecule SMILES: CC(C)(CC#N)C=O
Rotational constants A, B, C (GHz): 3.32414, 1.37748, 1.2423
Dipole moment mu (Debye): 3.0992
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1027.796
Zero-point vibrational energy (Hartree): 0.139274
Internal energy at 0 K (Hartree): -363.898446
Internal energy at 298.15 K (Hartree): -363.889284
Enthalpy at 298.15 K (Hartree): -363.88834
Free energy at 298.15 K (Hartree): -363.932277
Heat capacity at 298.15 K (cal/mol K): 32.353
Atomization energy at 0 K (kcal/mol): -1673.514419753
Atomization energy at 298.15 K (kcal/mol): -1682.874343997
Atomization enthalpy at 298.15 K (kcal/mol): -1692.357887514
Atomization free energy at 298.15 K (kcal/mol): -1560.9932709271