Molecule SMILES: CC1C(O)C1C#CCO
Rotational constants A, B, C (GHz): 2.85985, 0.81787, 0.76528
Dipole moment mu (Debye): 2.2569
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1578.6862
Zero-point vibrational energy (Hartree): 0.156492
Internal energy at 0 K (Hartree): -422.974495
Internal energy at 298.15 K (Hartree): -422.963853
Enthalpy at 298.15 K (Hartree): -422.962909
Free energy at 298.15 K (Hartree): -423.012026
Heat capacity at 298.15 K (cal/mol K): 36.909
Atomization energy at 0 K (kcal/mol): -1829.3161193271
Atomization energy at 298.15 K (kcal/mol): -1839.525063248
Atomization enthalpy at 298.15 K (kcal/mol): -1850.193971266
Atomization free energy at 298.15 K (kcal/mol): -1703.356237757