Molecule SMILES: CC1(O)CC1(C#C)C#N
Rotational constants A, B, C (GHz): 1.88884, 1.78593, 1.09738
Dipole moment mu (Debye): 4.5521
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1117.1963
Zero-point vibrational energy (Hartree): 0.120744
Internal energy at 0 K (Hartree): -400.714333
Internal energy at 298.15 K (Hartree): -400.70488
Enthalpy at 298.15 K (Hartree): -400.703936
Free energy at 298.15 K (Hartree): -400.748034
Heat capacity at 298.15 K (cal/mol K): 35.173
Atomization energy at 0 K (kcal/mol): -1654.4764242021
Atomization energy at 298.15 K (kcal/mol): -1662.765818092
Atomization enthalpy at 298.15 K (kcal/mol): -1671.655738095
Atomization free energy at 298.15 K (kcal/mol): -1546.117542573