Molecule SMILES: CC1C(O)C1(C#C)C#N
Rotational constants A, B, C (GHz): 2.01549, 1.43612, 1.19265
Dipole moment mu (Debye): 3.5271
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1129.5155
Zero-point vibrational energy (Hartree): 0.121295
Internal energy at 0 K (Hartree): -400.710767
Internal energy at 298.15 K (Hartree): -400.701177
Enthalpy at 298.15 K (Hartree): -400.700233
Free energy at 298.15 K (Hartree): -400.744873
Heat capacity at 298.15 K (cal/mol K): 34.766
Atomization energy at 0 K (kcal/mol): -1652.238727108
Atomization energy at 298.15 K (kcal/mol): -1660.442152265
Atomization enthalpy at 298.15 K (kcal/mol): -1669.332072268
Atomization free energy at 298.15 K (kcal/mol): -1544.133986624