Molecule SMILES: CC(=O)C(C)(C)C#N
Rotational constants A, B, C (GHz): 2.72969, 1.76164, 1.43216
Dipole moment mu (Debye): 5.7915
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 956.7517
Zero-point vibrational energy (Hartree): 0.138816
Internal energy at 0 K (Hartree): -363.901158
Internal energy at 298.15 K (Hartree): -363.891724
Enthalpy at 298.15 K (Hartree): -363.890779
Free energy at 298.15 K (Hartree): -363.935253
Heat capacity at 298.15 K (cal/mol K): 33.366
Atomization energy at 0 K (kcal/mol): -1675.2162241611
Atomization energy at 298.15 K (kcal/mol): -1684.405465957
Atomization enthalpy at 298.15 K (kcal/mol): -1693.888381965
Atomization free energy at 298.15 K (kcal/mol): -1562.860737711