Molecule SMILES: CC(=O)C(C)(CO)C#N
Rotational constants A, B, C (GHz): 2.0045, 1.44252, 1.10042
Dipole moment mu (Debye): 1.0356
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1179.4889
Zero-point vibrational energy (Hartree): 0.144139
Internal energy at 0 K (Hartree): -439.116701
Internal energy at 298.15 K (Hartree): -439.106295
Enthalpy at 298.15 K (Hartree): -439.105351
Free energy at 298.15 K (Hartree): -439.152771
Heat capacity at 298.15 K (cal/mol K): 36.678
Atomization energy at 0 K (kcal/mol): -1769.9474928371
Atomization energy at 298.15 K (kcal/mol): -1779.4153486291
Atomization enthalpy at 298.15 K (kcal/mol): -1789.491260642
Atomization free energy at 298.15 K (kcal/mol): -1649.448194585