Molecule SMILES: OC12CC1(CC2=O)C#C
Rotational constants A, B, C (GHz): 2.68483, 1.37938, 1.19455
Dipole moment mu (Debye): 1.9894
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1067.6046
Zero-point vibrational energy (Hartree): 0.110225
Internal energy at 0 K (Hartree): -420.581935
Internal energy at 298.15 K (Hartree): -420.573554
Enthalpy at 298.15 K (Hartree): -420.57261
Free energy at 298.15 K (Hartree): -420.614996
Heat capacity at 298.15 K (cal/mol K): 31.685
Atomization energy at 0 K (kcal/mol): -1583.6664261151
Atomization energy at 298.15 K (kcal/mol): -1591.7399569091
Atomization enthalpy at 298.15 K (kcal/mol): -1600.036880907
Atomization free energy at 298.15 K (kcal/mol): -1481.6435028591