Molecule SMILES: COCCC(C)C#N
Rotational constants A, B, C (GHz): 5.12991, 0.81559, 0.73072
Dipole moment mu (Debye): 4.7794
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1534.7604
Zero-point vibrational energy (Hartree): 0.163724
Internal energy at 0 K (Hartree): -365.071687
Internal energy at 298.15 K (Hartree): -365.061909
Enthalpy at 298.15 K (Hartree): -365.060965
Free energy at 298.15 K (Hartree): -365.107077
Heat capacity at 298.15 K (cal/mol K): 33.339
Atomization energy at 0 K (kcal/mol): -1781.8820865081
Atomization energy at 298.15 K (kcal/mol): -1792.632570696
Atomization enthalpy at 298.15 K (kcal/mol): -1803.302106223
Atomization free energy at 298.15 K (kcal/mol): -1656.968262441