Molecule SMILES: CCC(CC)(CO)C#N
Rotational constants A, B, C (GHz): 1.67993, 1.47594, 1.04603
Dipole moment mu (Debye): 3.2348
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1301.1872
Zero-point vibrational energy (Hartree): 0.192327
Internal energy at 0 K (Hartree): -404.370186
Internal energy at 298.15 K (Hartree): -404.359235
Enthalpy at 298.15 K (Hartree): -404.358291
Free energy at 298.15 K (Hartree): -404.405986
Heat capacity at 298.15 K (cal/mol K): 39.629
Atomization energy at 0 K (kcal/mol): -2065.0022246371
Atomization energy at 298.15 K (kcal/mol): -2077.6829265091
Atomization enthalpy at 298.15 K (kcal/mol): -2090.130822542
Atomization free energy at 298.15 K (kcal/mol): -1917.8475990831