Molecule SMILES: CC12CC3(C)CC1C2O3
Rotational constants A, B, C (GHz): 3.31095, 1.4797, 1.39442
Dipole moment mu (Debye): 1.3558
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1053.2147
Zero-point vibrational energy (Hartree): 0.183637
Internal energy at 0 K (Hartree): -387.1076
Internal energy at 298.15 K (Hartree): -387.099734
Enthalpy at 298.15 K (Hartree): -387.098789
Free energy at 298.15 K (Hartree): -387.139199
Heat capacity at 298.15 K (cal/mol K): 32.498
Atomization energy at 0 K (kcal/mol): -2049.1739376211
Atomization energy at 298.15 K (kcal/mol): -2062.9025795231
Atomization enthalpy at 298.15 K (kcal/mol): -2074.756852042
Atomization free energy at 298.15 K (kcal/mol): -1906.3767345631