Molecule SMILES: C#CC1=CC2CC1CO2
Rotational constants A, B, C (GHz): 3.7643, 1.28366, 1.21923
Dipole moment mu (Debye): 1.2638
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1064.2135
Zero-point vibrational energy (Hartree): 0.137547
Internal energy at 0 K (Hartree): -384.659524
Internal energy at 298.15 K (Hartree): -384.652404
Enthalpy at 298.15 K (Hartree): -384.65146
Free energy at 298.15 K (Hartree): -384.690921
Heat capacity at 298.15 K (cal/mol K): 28.956
Atomization energy at 0 K (kcal/mol): -1768.687454765
Atomization energy at 298.15 K (kcal/mol): -1779.3300074051
Atomization enthalpy at 298.15 K (kcal/mol): -1788.812923413
Atomization free energy at 298.15 K (kcal/mol): -1652.5054184331