Molecule SMILES: CC(C)(C=O)OCC#N
Rotational constants A, B, C (GHz): 3.36366, 0.93231, 0.88841
Dipole moment mu (Debye): 2.816
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1348.078
Zero-point vibrational energy (Hartree): 0.143265
Internal energy at 0 K (Hartree): -439.095131
Internal energy at 298.15 K (Hartree): -439.084827
Enthalpy at 298.15 K (Hartree): -439.083883
Free energy at 298.15 K (Hartree): -439.131524
Heat capacity at 298.15 K (cal/mol K): 35.949
Atomization energy at 0 K (kcal/mol): -1756.4121237071
Atomization energy at 298.15 K (kcal/mol): -1765.943985417
Atomization enthalpy at 298.15 K (kcal/mol): -1776.01989743
Atomization free energy at 298.15 K (kcal/mol): -1636.115510862