Molecule SMILES: CC(C=O)C(C)C#N
Rotational constants A, B, C (GHz): 2.49487, 1.70428, 1.07607
Dipole moment mu (Debye): 5.183
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1083.5461
Zero-point vibrational energy (Hartree): 0.139473
Internal energy at 0 K (Hartree): -363.891296
Internal energy at 298.15 K (Hartree): -363.881913
Enthalpy at 298.15 K (Hartree): -363.880969
Free energy at 298.15 K (Hartree): -363.926246
Heat capacity at 298.15 K (cal/mol K): 32.155
Atomization energy at 0 K (kcal/mol): -1669.0277304031
Atomization energy at 298.15 K (kcal/mol): -1678.248975158
Atomization enthalpy at 298.15 K (kcal/mol): -1687.732518675
Atomization free energy at 298.15 K (kcal/mol): -1557.208764148