Molecule SMILES: CC1COCC(O1)C#C
Rotational constants A, B, C (GHz): 2.3813, 1.43453, 1.13073
Dipole moment mu (Debye): 0.3474
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1161.7528
Zero-point vibrational energy (Hartree): 0.158492
Internal energy at 0 K (Hartree): -422.988959
Internal energy at 298.15 K (Hartree): -422.980201
Enthalpy at 298.15 K (Hartree): -422.979257
Free energy at 298.15 K (Hartree): -423.022138
Heat capacity at 298.15 K (cal/mol K): 33.46
Atomization energy at 0 K (kcal/mol): -1838.3924095031
Atomization energy at 298.15 K (kcal/mol): -1849.7835803801
Atomization enthalpy at 298.15 K (kcal/mol): -1860.452488398
Atomization free energy at 298.15 K (kcal/mol): -1709.701608765