Molecule SMILES: COC(CC#N)C#CC
Rotational constants A, B, C (GHz): 2.76165, 0.83271, 0.66122
Dipole moment mu (Debye): 5.3669
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1678.1729
Zero-point vibrational energy (Hartree): 0.144499
Internal energy at 0 K (Hartree): -401.928784
Internal energy at 298.15 K (Hartree): -401.917991
Enthalpy at 298.15 K (Hartree): -401.917046
Free energy at 298.15 K (Hartree): -401.96665
Heat capacity at 298.15 K (cal/mol K): 35.907
Atomization energy at 0 K (kcal/mol): -1788.7037368471
Atomization energy at 298.15 K (kcal/mol): -1797.929374165
Atomization enthalpy at 298.15 K (kcal/mol): -1808.004658669
Atomization free energy at 298.15 K (kcal/mol): -1669.587468431