Molecule SMILES: COC1C(O)C1C#C
Rotational constants A, B, C (GHz): 3.0436, 1.64879, 1.45918
Dipole moment mu (Debye): 0.8547
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 938.6209
Zero-point vibrational energy (Hartree): 0.127294
Internal energy at 0 K (Hartree): -383.666755
Internal energy at 298.15 K (Hartree): -383.657903
Enthalpy at 298.15 K (Hartree): -383.656959
Free energy at 298.15 K (Hartree): -383.700042
Heat capacity at 298.15 K (cal/mol K): 31.652
Atomization energy at 0 K (kcal/mol): -1540.3971705291
Atomization energy at 298.15 K (kcal/mol): -1549.063069819
Atomization enthalpy at 298.15 K (kcal/mol): -1557.953617331
Atomization free energy at 298.15 K (kcal/mol): -1434.27222094