Molecule SMILES: CC(CCC(C)=O)C#N
Rotational constants A, B, C (GHz): 3.62655, 0.69008, 0.6044
Dipole moment mu (Debye): 5.9284
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1822.7616
Zero-point vibrational energy (Hartree): 0.167905
Internal energy at 0 K (Hartree): -403.195407
Internal energy at 298.15 K (Hartree): -403.184614
Enthalpy at 298.15 K (Hartree): -403.18367
Free energy at 298.15 K (Hartree): -403.233178
Heat capacity at 298.15 K (cal/mol K): 37.08
Atomization energy at 0 K (kcal/mol): -1955.6694490401
Atomization energy at 298.15 K (kcal/mol): -1966.6721918461
Atomization enthalpy at 298.15 K (kcal/mol): -1977.934095869
Atomization free energy at 298.15 K (kcal/mol): -1823.1226054971