Molecule SMILES: CC#CC1OC1(C)C#N
Rotational constants A, B, C (GHz): 4.38875, 0.77192, 0.74098
Dipole moment mu (Debye): 5.0691
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1558.3849
Zero-point vibrational energy (Hartree): 0.120828
Internal energy at 0 K (Hartree): -400.719398
Internal energy at 298.15 K (Hartree): -400.709444
Enthalpy at 298.15 K (Hartree): -400.7085
Free energy at 298.15 K (Hartree): -400.755851
Heat capacity at 298.15 K (cal/mol K): 33.929
Atomization energy at 0 K (kcal/mol): -1657.6547572871
Atomization energy at 298.15 K (kcal/mol): -1665.6297691681
Atomization enthalpy at 298.15 K (kcal/mol): -1674.519689171
Atomization free energy at 298.15 K (kcal/mol): -1551.022780426