Molecule SMILES: CC#CC12CC1CC2O
Rotational constants A, B, C (GHz): 3.16328, 0.94421, 0.83988
Dipole moment mu (Debye): 1.3985
Isotropic polarizability alpha (Bohr^3): 87.83
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1464.1341
Zero-point vibrational energy (Hartree): 0.15773
Internal energy at 0 K (Hartree): -385.839059
Internal energy at 298.15 K (Hartree): -385.829493
Enthalpy at 298.15 K (Hartree): -385.828549
Free energy at 298.15 K (Hartree): -385.874901
Heat capacity at 298.15 K (cal/mol K): 34.629
Atomization energy at 0 K (kcal/mol): -1881.0046631661
Atomization energy at 298.15 K (kcal/mol): -1891.8894342801
Atomization enthalpy at 298.15 K (kcal/mol): -1902.558342298
Atomization free energy at 298.15 K (kcal/mol): -1754.2409425671