Molecule SMILES: CCC(C)(CO)CC#N
Rotational constants A, B, C (GHz): 2.38278, 1.11478, 0.93689
Dipole moment mu (Debye): 4.8312
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1352.5323
Zero-point vibrational energy (Hartree): 0.191839
Internal energy at 0 K (Hartree): -404.368882
Internal energy at 298.15 K (Hartree): -404.357899
Enthalpy at 298.15 K (Hartree): -404.356955
Free energy at 298.15 K (Hartree): -404.405018
Heat capacity at 298.15 K (cal/mol K): 39.737
Atomization energy at 0 K (kcal/mol): -2064.1839529011
Atomization energy at 298.15 K (kcal/mol): -2076.844574485
Atomization enthalpy at 298.15 K (kcal/mol): -2089.292470518
Atomization free energy at 298.15 K (kcal/mol): -1917.240170371