Molecule SMILES: CC12CC3(C1)OCC3O2
Rotational constants A, B, C (GHz): 3.79833, 1.47488, 1.33152
Dipole moment mu (Debye): 1.143
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1012.8117
Zero-point vibrational energy (Hartree): 0.159851
Internal energy at 0 K (Hartree): -422.948632
Internal energy at 298.15 K (Hartree): -422.941403
Enthalpy at 298.15 K (Hartree): -422.940459
Free energy at 298.15 K (Hartree): -422.979689
Heat capacity at 298.15 K (cal/mol K): 30.214
Atomization energy at 0 K (kcal/mol): -1813.08685406
Atomization energy at 298.15 K (kcal/mol): -1825.437486198
Atomization enthalpy at 298.15 K (kcal/mol): -1836.106394216
Atomization free energy at 298.15 K (kcal/mol): -1683.0644792241