Molecule SMILES: CC#CC1(O)C(C)C1C
Rotational constants A, B, C (GHz): 2.03682, 1.06961, 0.97631
Dipole moment mu (Debye): 1.6522
Isotropic polarizability alpha (Bohr^3): 88.92
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1430.4908
Zero-point vibrational energy (Hartree): 0.178585
Internal energy at 0 K (Hartree): -387.059127
Internal energy at 298.15 K (Hartree): -387.047846
Enthalpy at 298.15 K (Hartree): -387.046902
Free energy at 298.15 K (Hartree): -387.096817
Heat capacity at 298.15 K (cal/mol K): 39.715
Atomization energy at 0 K (kcal/mol): -2018.756693864
Atomization energy at 298.15 K (kcal/mol): -2030.342392531
Atomization enthalpy at 298.15 K (kcal/mol): -2042.197292559
Atomization free energy at 298.15 K (kcal/mol): -1879.781648125