Molecule SMILES: C#CC12COC3C(O1)C23
Rotational constants A, B, C (GHz): 3.63696, 1.55487, 1.34206
Dipole moment mu (Debye): 2.1133
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 943.6172
Zero-point vibrational energy (Hartree): 0.112121
Internal energy at 0 K (Hartree): -420.532255
Internal energy at 298.15 K (Hartree): -420.525365
Enthalpy at 298.15 K (Hartree): -420.524421
Free energy at 298.15 K (Hartree): -420.563363
Heat capacity at 298.15 K (cal/mol K): 27.684
Atomization energy at 0 K (kcal/mol): -1552.4917789951
Atomization energy at 298.15 K (kcal/mol): -1561.5009257081
Atomization enthalpy at 298.15 K (kcal/mol): -1569.7978497061
Atomization free energy at 298.15 K (kcal/mol): -1449.243330662