Molecule SMILES: CC12CCC(O)CC1O2
Rotational constants A, B, C (GHz): 3.35142, 1.1952, 1.01942
Dipole moment mu (Debye): 2.5585
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 1234.4049
Zero-point vibrational energy (Hartree): 0.182878
Internal energy at 0 K (Hartree): -424.234741
Internal energy at 298.15 K (Hartree): -424.226019
Enthalpy at 298.15 K (Hartree): -424.225075
Free energy at 298.15 K (Hartree): -424.26762
Heat capacity at 298.15 K (cal/mol K): 34.382
Atomization energy at 0 K (kcal/mol): -1992.2802066271
Atomization energy at 298.15 K (kcal/mol): -2005.4710733161
Atomization enthalpy at 298.15 K (kcal/mol): -2017.325973344
Atomization free energy at 298.15 K (kcal/mol): -1850.0301914171