Molecule SMILES: COC(C#N)C(C)C
Rotational constants A, B, C (GHz): 2.43137, 1.75142, 1.0829
Dipole moment mu (Debye): 3.2431
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2848
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1123.1566
Zero-point vibrational energy (Hartree): 0.163022
Internal energy at 0 K (Hartree): -365.073763
Internal energy at 298.15 K (Hartree): -365.064015
Enthalpy at 298.15 K (Hartree): -365.063071
Free energy at 298.15 K (Hartree): -365.108236
Heat capacity at 298.15 K (cal/mol K): 34.209
Atomization energy at 0 K (kcal/mol): -1783.184795192
Atomization energy at 298.15 K (kcal/mol): -1793.95410465
Atomization enthalpy at 298.15 K (kcal/mol): -1804.623640177
Atomization free energy at 298.15 K (kcal/mol): -1657.695545372