Molecule SMILES: O=CCC12CC(C1)O2
Rotational constants A, B, C (GHz): 5.17624, 1.29003, 1.25676
Dipole moment mu (Debye): 2.9518
Isotropic polarizability alpha (Bohr^3): 65.57
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 991.0781
Zero-point vibrational energy (Hartree): 0.128982
Internal energy at 0 K (Hartree): -383.679348
Internal energy at 298.15 K (Hartree): -383.671991
Enthalpy at 298.15 K (Hartree): -383.671047
Free energy at 298.15 K (Hartree): -383.711961
Heat capacity at 298.15 K (cal/mol K): 26.969
Atomization energy at 0 K (kcal/mol): -1548.2993913661
Atomization energy at 298.15 K (kcal/mol): -1557.9034166111
Atomization enthalpy at 298.15 K (kcal/mol): -1566.793964123
Atomization free energy at 298.15 K (kcal/mol): -1441.751500711