Molecule SMILES: CC(C)C(=O)C(O)C#N
Rotational constants A, B, C (GHz): 2.2261, 1.17225, 0.9758
Dipole moment mu (Debye): 4.0366
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2871
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1300.1954
Zero-point vibrational energy (Hartree): 0.14454
Internal energy at 0 K (Hartree): -439.115572
Internal energy at 298.15 K (Hartree): -439.105297
Enthalpy at 298.15 K (Hartree): -439.104353
Free energy at 298.15 K (Hartree): -439.15242
Heat capacity at 298.15 K (cal/mol K): 35.829
Atomization energy at 0 K (kcal/mol): -1769.2390351761
Atomization energy at 298.15 K (kcal/mol): -1778.789094647
Atomization enthalpy at 298.15 K (kcal/mol): -1788.8650066601
Atomization free energy at 298.15 K (kcal/mol): -1649.227938926