Molecule SMILES: CC#CC12CC(=O)C1O2
Rotational constants A, B, C (GHz): 5.19161, 0.80304, 0.76248
Dipole moment mu (Debye): 3.8299
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1489.3733
Zero-point vibrational energy (Hartree): 0.109576
Internal energy at 0 K (Hartree): -420.575657
Internal energy at 298.15 K (Hartree): -420.566885
Enthalpy at 298.15 K (Hartree): -420.565941
Free energy at 298.15 K (Hartree): -420.611209
Heat capacity at 298.15 K (cal/mol K): 30.821
Atomization energy at 0 K (kcal/mol): -1579.726924613
Atomization energy at 298.15 K (kcal/mol): -1587.5550993881
Atomization enthalpy at 298.15 K (kcal/mol): -1595.8520233861
Atomization free energy at 298.15 K (kcal/mol): -1479.267126276