Molecule SMILES: CC(CC(O)C#N)C#N
Rotational constants A, B, C (GHz): 2.69549, 0.88937, 0.82449
Dipole moment mu (Debye): 4.6908
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.3151
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1445.6793
Zero-point vibrational energy (Hartree): 0.13437
Internal energy at 0 K (Hartree): -418.033592
Internal energy at 298.15 K (Hartree): -418.023664
Enthalpy at 298.15 K (Hartree): -418.02272
Free energy at 298.15 K (Hartree): -418.069129
Heat capacity at 298.15 K (cal/mol K): 34.673
Atomization energy at 0 K (kcal/mol): -1705.8675287751
Atomization energy at 298.15 K (kcal/mol): -1714.746781125
Atomization enthalpy at 298.15 K (kcal/mol): -1724.229697133
Atomization free energy at 298.15 K (kcal/mol): -1591.667165865