Molecule SMILES: COCC(C)C(C)C#N
Rotational constants A, B, C (GHz): 3.34469, 0.80407, 0.67872
Dipole moment mu (Debye): 4.698
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1681.3505
Zero-point vibrational energy (Hartree): 0.191662
Internal energy at 0 K (Hartree): -404.361114
Internal energy at 298.15 K (Hartree): -404.34998
Enthalpy at 298.15 K (Hartree): -404.349036
Free energy at 298.15 K (Hartree): -404.398028
Heat capacity at 298.15 K (cal/mol K): 38.912
Atomization energy at 0 K (kcal/mol): -2059.3094629891
Atomization energy at 298.15 K (kcal/mol): -2071.8753307141
Atomization enthalpy at 298.15 K (kcal/mol): -2084.323226747
Atomization free energy at 298.15 K (kcal/mol): -1912.853882461