Molecule SMILES: COC1CC(C#C)C1=O
Rotational constants A, B, C (GHz): 3.67921, 0.99338, 0.86698
Dipole moment mu (Debye): 2.2715
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1348.167
Zero-point vibrational energy (Hartree): 0.132706
Internal energy at 0 K (Hartree): -421.781125
Internal energy at 298.15 K (Hartree): -421.771745
Enthalpy at 298.15 K (Hartree): -421.770801
Free energy at 298.15 K (Hartree): -421.815846
Heat capacity at 298.15 K (cal/mol K): 33.529
Atomization energy at 0 K (kcal/mol): -1708.317323911
Atomization energy at 298.15 K (kcal/mol): -1717.5410787021
Atomization enthalpy at 298.15 K (kcal/mol): -1727.02399471
Atomization free energy at 298.15 K (kcal/mol): -1593.9651038231