Molecule SMILES: CC(C)(CO)C(=O)C#N
Rotational constants A, B, C (GHz): 2.88515, 1.1153, 0.97977
Dipole moment mu (Debye): 3.8417
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2851
LUMO energy (Hartree): -0.0843
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1244.7573
Zero-point vibrational energy (Hartree): 0.143992
Internal energy at 0 K (Hartree): -439.104833
Internal energy at 298.15 K (Hartree): -439.094326
Enthalpy at 298.15 K (Hartree): -439.093382
Free energy at 298.15 K (Hartree): -439.140373
Heat capacity at 298.15 K (cal/mol K): 36.904
Atomization energy at 0 K (kcal/mol): -1762.5002160251
Atomization energy at 298.15 K (kcal/mol): -1771.9046934081
Atomization enthalpy at 298.15 K (kcal/mol): -1781.9806054211
Atomization free energy at 298.15 K (kcal/mol): -1641.668338003