Molecule SMILES: CC#CC1CC2C(O)C12
Rotational constants A, B, C (GHz): 3.24095, 1.05436, 0.92171
Dipole moment mu (Debye): 1.7396
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1343.8431
Zero-point vibrational energy (Hartree): 0.15821
Internal energy at 0 K (Hartree): -385.83242
Internal energy at 298.15 K (Hartree): -385.823092
Enthalpy at 298.15 K (Hartree): -385.822148
Free energy at 298.15 K (Hartree): -385.867474
Heat capacity at 298.15 K (cal/mol K): 33.99
Atomization energy at 0 K (kcal/mol): -1876.8386309151
Atomization energy at 298.15 K (kcal/mol): -1887.8727491711
Atomization enthalpy at 298.15 K (kcal/mol): -1898.541657189
Atomization free energy at 298.15 K (kcal/mol): -1749.5804332241