Molecule SMILES: C#CC1C2CC=CC1O2
Rotational constants A, B, C (GHz): 2.68514, 1.6364, 1.49802
Dipole moment mu (Debye): 1.2873
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 961.2349
Zero-point vibrational energy (Hartree): 0.136676
Internal energy at 0 K (Hartree): -384.637876
Internal energy at 298.15 K (Hartree): -384.630582
Enthalpy at 298.15 K (Hartree): -384.629638
Free energy at 298.15 K (Hartree): -384.669338
Heat capacity at 298.15 K (cal/mol K): 29.474
Atomization energy at 0 K (kcal/mol): -1755.1031399331
Atomization energy at 298.15 K (kcal/mol): -1765.6365060071
Atomization enthalpy at 298.15 K (kcal/mol): -1775.119422015
Atomization free energy at 298.15 K (kcal/mol): -1638.9618916861