Molecule SMILES: CC1C(O)C1CC#C
Rotational constants A, B, C (GHz): 3.77125, 1.38957, 1.23441
Dipole moment mu (Debye): 1.1813
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1042.5418
Zero-point vibrational energy (Hartree): 0.151796
Internal energy at 0 K (Hartree): -347.752981
Internal energy at 298.15 K (Hartree): -347.744078
Enthalpy at 298.15 K (Hartree): -347.743134
Free energy at 298.15 K (Hartree): -347.786392
Heat capacity at 298.15 K (cal/mol K): 32.977
Atomization energy at 0 K (kcal/mol): -1730.837994412
Atomization energy at 298.15 K (kcal/mol): -1741.24962374
Atomization enthalpy at 298.15 K (kcal/mol): -1751.326163262
Atomization free energy at 298.15 K (kcal/mol): -1611.675917839