Molecule SMILES: O=CC#CC12CCC1O2
Rotational constants A, B, C (GHz): 5.49404, 0.71361, 0.67052
Dipole moment mu (Debye): 3.3881
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0711
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1616.564
Zero-point vibrational energy (Hartree): 0.110672
Internal energy at 0 K (Hartree): -420.562236
Internal energy at 298.15 K (Hartree): -420.553878
Enthalpy at 298.15 K (Hartree): -420.552933
Free energy at 298.15 K (Hartree): -420.596418
Heat capacity at 298.15 K (cal/mol K): 29.508
Atomization energy at 0 K (kcal/mol): -1571.3051263241
Atomization energy at 298.15 K (kcal/mol): -1579.3930898251
Atomization enthalpy at 298.15 K (kcal/mol): -1587.689386314
Atomization free energy at 298.15 K (kcal/mol): -1469.9856406571