Molecule SMILES: CC1(O)CC1OCC#C
Rotational constants A, B, C (GHz): 2.40121, 1.23894, 0.99912
Dipole moment mu (Debye): 0.6275
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1255.7074
Zero-point vibrational energy (Hartree): 0.154909
Internal energy at 0 K (Hartree): -422.957513
Internal energy at 298.15 K (Hartree): -422.947435
Enthalpy at 298.15 K (Hartree): -422.946491
Free energy at 298.15 K (Hartree): -422.992738
Heat capacity at 298.15 K (cal/mol K): 37.204
Atomization energy at 0 K (kcal/mol): -1818.6597614891
Atomization energy at 298.15 K (kcal/mol): -1829.2226204861
Atomization enthalpy at 298.15 K (kcal/mol): -1839.891528504
Atomization free energy at 298.15 K (kcal/mol): -1691.252844165