Molecule SMILES: COCC(C)CC#N
Rotational constants A, B, C (GHz): 6.30293, 0.83489, 0.77725
Dipole moment mu (Debye): 4.668
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1455.1385
Zero-point vibrational energy (Hartree): 0.163533
Internal energy at 0 K (Hartree): -365.074333
Internal energy at 298.15 K (Hartree): -365.064627
Enthalpy at 298.15 K (Hartree): -365.063683
Free energy at 298.15 K (Hartree): -365.109364
Heat capacity at 298.15 K (cal/mol K): 33.35
Atomization energy at 0 K (kcal/mol): -1783.5424753221
Atomization energy at 298.15 K (kcal/mol): -1794.338140158
Atomization enthalpy at 298.15 K (kcal/mol): -1805.007675685
Atomization free energy at 298.15 K (kcal/mol): -1658.403375524