Molecule SMILES: C#CC1=CC2CCC1O2
Rotational constants A, B, C (GHz): 3.71057, 1.29615, 1.21851
Dipole moment mu (Debye): 1.5059
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1067.0603
Zero-point vibrational energy (Hartree): 0.137607
Internal energy at 0 K (Hartree): -384.663436
Internal energy at 298.15 K (Hartree): -384.656263
Enthalpy at 298.15 K (Hartree): -384.655319
Free energy at 298.15 K (Hartree): -384.694917
Heat capacity at 298.15 K (cal/mol K): 29.026
Atomization energy at 0 K (kcal/mol): -1771.1422699731
Atomization energy at 298.15 K (kcal/mol): -1781.7515646361
Atomization enthalpy at 298.15 K (kcal/mol): -1791.234480644
Atomization free energy at 298.15 K (kcal/mol): -1655.012944397