Molecule SMILES: CC(O)C1(C)CC1C#C
Rotational constants A, B, C (GHz): 2.16769, 1.29019, 1.06617
Dipole moment mu (Debye): 2.1812
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1266.6694
Zero-point vibrational energy (Hartree): 0.17906
Internal energy at 0 K (Hartree): -387.048449
Internal energy at 298.15 K (Hartree): -387.038005
Enthalpy at 298.15 K (Hartree): -387.03706
Free energy at 298.15 K (Hartree): -387.083337
Heat capacity at 298.15 K (cal/mol K): 39.405
Atomization energy at 0 K (kcal/mol): -2012.0561527621
Atomization energy at 298.15 K (kcal/mol): -2024.167076462
Atomization enthalpy at 298.15 K (kcal/mol): -2036.021348981
Atomization free energy at 298.15 K (kcal/mol): -1871.322826805