Molecule SMILES: COC1CC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.01309, 1.50288, 0.97736
Dipole moment mu (Debye): 3.5159
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1226.337
Zero-point vibrational energy (Hartree): 0.132335
Internal energy at 0 K (Hartree): -421.781365
Internal energy at 298.15 K (Hartree): -421.772044
Enthalpy at 298.15 K (Hartree): -421.7711
Free energy at 298.15 K (Hartree): -421.816022
Heat capacity at 298.15 K (cal/mol K): 33.572
Atomization energy at 0 K (kcal/mol): -1708.4679260711
Atomization energy at 298.15 K (kcal/mol): -1717.728703893
Atomization enthalpy at 298.15 K (kcal/mol): -1727.211619901
Atomization free energy at 298.15 K (kcal/mol): -1594.075545407