Molecule SMILES: CC(O)CCC(O)C#N
Rotational constants A, B, C (GHz): 3.54452, 0.67494, 0.58829
Dipole moment mu (Debye): 4.1947
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1849.4731
Zero-point vibrational energy (Hartree): 0.168211
Internal energy at 0 K (Hartree): -440.296374
Internal energy at 298.15 K (Hartree): -440.285611
Enthalpy at 298.15 K (Hartree): -440.284666
Free energy at 298.15 K (Hartree): -440.333121
Heat capacity at 298.15 K (cal/mol K): 38.155
Atomization energy at 0 K (kcal/mol): -1882.3512974801
Atomization energy at 298.15 K (kcal/mol): -1893.3722380471
Atomization enthalpy at 298.15 K (kcal/mol): -1904.633514561
Atomization free energy at 298.15 K (kcal/mol): -1748.9058610491