Molecule SMILES: C#CC12C=CC3C1OC23
Rotational constants A, B, C (GHz): 3.16196, 1.79457, 1.30424
Dipole moment mu (Debye): 1.8768
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 939.1827
Zero-point vibrational energy (Hartree): 0.111501
Internal energy at 0 K (Hartree): -383.37143
Internal energy at 298.15 K (Hartree): -383.364579
Enthalpy at 298.15 K (Hartree): -383.363635
Free energy at 298.15 K (Hartree): -383.402371
Heat capacity at 298.15 K (cal/mol K): 28.161
Atomization energy at 0 K (kcal/mol): -1588.248496833
Atomization energy at 298.15 K (kcal/mol): -1597.2827439061
Atomization enthalpy at 298.15 K (kcal/mol): -1605.579667904
Atomization free energy at 298.15 K (kcal/mol): -1485.1512781691