Molecule SMILES: C#CC1C2CC3C2OC13
Rotational constants A, B, C (GHz): 3.55395, 1.53479, 1.33292
Dipole moment mu (Debye): 1.4007
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 973.4066
Zero-point vibrational energy (Hartree): 0.137352
Internal energy at 0 K (Hartree): -384.60899
Internal energy at 298.15 K (Hartree): -384.602272
Enthalpy at 298.15 K (Hartree): -384.601328
Free energy at 298.15 K (Hartree): -384.639908
Heat capacity at 298.15 K (cal/mol K): 27.963
Atomization energy at 0 K (kcal/mol): -1736.9769149591
Atomization energy at 298.15 K (kcal/mol): -1747.8717262171
Atomization enthalpy at 298.15 K (kcal/mol): -1757.354642225
Atomization free energy at 298.15 K (kcal/mol): -1620.4943018161