Molecule SMILES: COC(C#N)C1CCC1
Rotational constants A, B, C (GHz): 2.56024, 1.13435, 0.82892
Dipole moment mu (Debye): 3.3337
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2841
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1410.4056
Zero-point vibrational energy (Hartree): 0.170124
Internal energy at 0 K (Hartree): -403.139592
Internal energy at 298.15 K (Hartree): -403.12996
Enthalpy at 298.15 K (Hartree): -403.129016
Free energy at 298.15 K (Hartree): -403.174843
Heat capacity at 298.15 K (cal/mol K): 34.266
Atomization energy at 0 K (kcal/mol): -1920.645034205
Atomization energy at 298.15 K (kcal/mol): -1932.37631496
Atomization enthalpy at 298.15 K (kcal/mol): -1943.638218983
Atomization free energy at 298.15 K (kcal/mol): -1786.5168679821