Molecule SMILES: CC1C(O)C(C)C1C#C
Rotational constants A, B, C (GHz): 2.45528, 1.33718, 1.09578
Dipole moment mu (Debye): 0.7839
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1201.9927
Zero-point vibrational energy (Hartree): 0.180164
Internal energy at 0 K (Hartree): -387.049609
Internal energy at 298.15 K (Hartree): -387.039473
Enthalpy at 298.15 K (Hartree): -387.038528
Free energy at 298.15 K (Hartree): -387.084158
Heat capacity at 298.15 K (cal/mol K): 38.121
Atomization energy at 0 K (kcal/mol): -2012.784063202
Atomization energy at 298.15 K (kcal/mol): -2025.088259674
Atomization enthalpy at 298.15 K (kcal/mol): -2036.942532193
Atomization free energy at 298.15 K (kcal/mol): -1871.838011694