Molecule SMILES: C#CC12COC3C1CC23
Rotational constants A, B, C (GHz): 3.0616, 1.72451, 1.27985
Dipole moment mu (Debye): 1.1342
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 980.0808
Zero-point vibrational energy (Hartree): 0.136835
Internal energy at 0 K (Hartree): -384.610729
Internal energy at 298.15 K (Hartree): -384.603737
Enthalpy at 298.15 K (Hartree): -384.602792
Free energy at 298.15 K (Hartree): -384.641859
Heat capacity at 298.15 K (cal/mol K): 28.68
Atomization energy at 0 K (kcal/mol): -1738.06815311
Atomization energy at 298.15 K (kcal/mol): -1748.7910269021
Atomization enthalpy at 298.15 K (kcal/mol): -1758.273315401
Atomization free energy at 298.15 K (kcal/mol): -1621.7185718751