Molecule SMILES: C#CC1=CCC2CC1O2
Rotational constants A, B, C (GHz): 3.64426, 1.31739, 1.13314
Dipole moment mu (Debye): 1.7801
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1094.3856
Zero-point vibrational energy (Hartree): 0.13681
Internal energy at 0 K (Hartree): -384.646906
Internal energy at 298.15 K (Hartree): -384.639563
Enthalpy at 298.15 K (Hartree): -384.638619
Free energy at 298.15 K (Hartree): -384.678499
Heat capacity at 298.15 K (cal/mol K): 29.542
Atomization energy at 0 K (kcal/mol): -1760.7695462031
Atomization energy at 298.15 K (kcal/mol): -1771.2721643361
Atomization enthalpy at 298.15 K (kcal/mol): -1780.755080344
Atomization free energy at 298.15 K (kcal/mol): -1644.7105016351