Molecule SMILES: CCC(CC)C(O)C#N
Rotational constants A, B, C (GHz): 1.69038, 1.20916, 0.89079
Dipole moment mu (Debye): 3.5064
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2962
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1455.2321
Zero-point vibrational energy (Hartree): 0.19203
Internal energy at 0 K (Hartree): -404.367519
Internal energy at 298.15 K (Hartree): -404.35642
Enthalpy at 298.15 K (Hartree): -404.355476
Free energy at 298.15 K (Hartree): -404.404299
Heat capacity at 298.15 K (cal/mol K): 39.405
Atomization energy at 0 K (kcal/mol): -2063.3286581341
Atomization energy at 298.15 K (kcal/mol): -2075.9164886741
Atomization enthalpy at 298.15 K (kcal/mol): -2088.364384707
Atomization free energy at 298.15 K (kcal/mol): -1916.7889914001