Molecule SMILES: CC12CC3(O)C1C3(O)C2
Rotational constants A, B, C (GHz): 2.91184, 1.55174, 1.2085
Dipole moment mu (Debye): 2.4062
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1069.5443
Zero-point vibrational energy (Hartree): 0.157782
Internal energy at 0 K (Hartree): -422.974197
Internal energy at 298.15 K (Hartree): -422.965765
Enthalpy at 298.15 K (Hartree): -422.964821
Free energy at 298.15 K (Hartree): -423.006242
Heat capacity at 298.15 K (cal/mol K): 34.101
Atomization energy at 0 K (kcal/mol): -1829.1291216451
Atomization energy at 298.15 K (kcal/mol): -1840.724860456
Atomization enthalpy at 298.15 K (kcal/mol): -1851.393768474
Atomization free energy at 298.15 K (kcal/mol): -1699.726725701