Molecule SMILES: CC(C)(C)C(=O)C#N
Rotational constants A, B, C (GHz): 2.89771, 1.68386, 1.39455
Dipole moment mu (Debye): 3.7095
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2889
LUMO energy (Hartree): -0.083
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 964.4658
Zero-point vibrational energy (Hartree): 0.138991
Internal energy at 0 K (Hartree): -363.896239
Internal energy at 298.15 K (Hartree): -363.886898
Enthalpy at 298.15 K (Hartree): -363.885954
Free energy at 298.15 K (Hartree): -363.930036
Heat capacity at 298.15 K (cal/mol K): 33.21
Atomization energy at 0 K (kcal/mol): -1672.12950739
Atomization energy at 298.15 K (kcal/mol): -1681.377107523
Atomization enthalpy at 298.15 K (kcal/mol): -1690.86065104
Atomization free energy at 298.15 K (kcal/mol): -1559.587023258