Molecule SMILES: CC1=CCC2(CO2)C1=O
Rotational constants A, B, C (GHz): 3.05823, 1.45796, 1.0702
Dipole moment mu (Debye): 3.8445
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 1122.7485
Zero-point vibrational energy (Hartree): 0.135072
Internal energy at 0 K (Hartree): -421.846951
Internal energy at 298.15 K (Hartree): -421.838617
Enthalpy at 298.15 K (Hartree): -421.837673
Free energy at 298.15 K (Hartree): -421.880181
Heat capacity at 298.15 K (cal/mol K): 30.751
Atomization energy at 0 K (kcal/mol): -1749.6237313451
Atomization energy at 298.15 K (kcal/mol): -1759.5038605501
Atomization enthalpy at 298.15 K (kcal/mol): -1768.986776558
Atomization free energy at 298.15 K (kcal/mol): -1634.3358953381