Molecule SMILES: COC(C#N)C1CC1C
Rotational constants A, B, C (GHz): 2.29121, 1.17793, 0.89387
Dipole moment mu (Debye): 3.3003
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2826
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1376.4365
Zero-point vibrational energy (Hartree): 0.169095
Internal energy at 0 K (Hartree): -403.136905
Internal energy at 298.15 K (Hartree): -403.126805
Enthalpy at 298.15 K (Hartree): -403.125861
Free energy at 298.15 K (Hartree): -403.172519
Heat capacity at 298.15 K (cal/mol K): 35.876
Atomization energy at 0 K (kcal/mol): -1918.958917522
Atomization energy at 298.15 K (kcal/mol): -1930.3965240651
Atomization enthalpy at 298.15 K (kcal/mol): -1941.658428088
Atomization free energy at 298.15 K (kcal/mol): -1785.058537066