Molecule SMILES: CCC(CO)CCC#N
Rotational constants A, B, C (GHz): 2.17594, 0.79827, 0.61821
Dipole moment mu (Debye): 5.1751
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1811.2289
Zero-point vibrational energy (Hartree): 0.192562
Internal energy at 0 K (Hartree): -404.367823
Internal energy at 298.15 K (Hartree): -404.356768
Enthalpy at 298.15 K (Hartree): -404.355824
Free energy at 298.15 K (Hartree): -404.405103
Heat capacity at 298.15 K (cal/mol K): 38.728
Atomization energy at 0 K (kcal/mol): -2063.5194208701
Atomization energy at 298.15 K (kcal/mol): -2076.134861806
Atomization enthalpy at 298.15 K (kcal/mol): -2088.582757839
Atomization free energy at 298.15 K (kcal/mol): -1917.293508636