Molecule SMILES: CC#CC12CC(C1)CO2
Rotational constants A, B, C (GHz): 4.51761, 0.92035, 0.87516
Dipole moment mu (Debye): 1.5231
Isotropic polarizability alpha (Bohr^3): 86.11
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1413.837
Zero-point vibrational energy (Hartree): 0.15941
Internal energy at 0 K (Hartree): -385.846111
Internal energy at 298.15 K (Hartree): -385.837628
Enthalpy at 298.15 K (Hartree): -385.836684
Free energy at 298.15 K (Hartree): -385.880967
Heat capacity at 298.15 K (cal/mol K): 31.801
Atomization energy at 0 K (kcal/mol): -1885.4298566341
Atomization energy at 298.15 K (kcal/mol): -1896.9942199951
Atomization enthalpy at 298.15 K (kcal/mol): -1907.663128013
Atomization free energy at 298.15 K (kcal/mol): -1758.0474121611