Molecule SMILES: CC#CC1CCC(O)C1
Rotational constants A, B, C (GHz): 3.63157, 0.77586, 0.7259
Dipole moment mu (Debye): 1.2951
Isotropic polarizability alpha (Bohr^3): 88.13
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1664.3937
Zero-point vibrational energy (Hartree): 0.182239
Internal energy at 0 K (Hartree): -387.083111
Internal energy at 298.15 K (Hartree): -387.073164
Enthalpy at 298.15 K (Hartree): -387.07222
Free energy at 298.15 K (Hartree): -387.120391
Heat capacity at 298.15 K (cal/mol K): 35.798
Atomization energy at 0 K (kcal/mol): -2033.80686972
Atomization energy at 298.15 K (kcal/mol): -2046.2296653931
Atomization enthalpy at 298.15 K (kcal/mol): -2058.084565421
Atomization free energy at 298.15 K (kcal/mol): -1894.5745452911