Molecule SMILES: C1CC2C3CC1C2CO3
Rotational constants A, B, C (GHz): 3.17014, 1.6767, 1.65857
Dipole moment mu (Debye): 1.6493
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 942.1698
Zero-point vibrational energy (Hartree): 0.188173
Internal energy at 0 K (Hartree): -387.116221
Internal energy at 298.15 K (Hartree): -387.109819
Enthalpy at 298.15 K (Hartree): -387.108875
Free energy at 298.15 K (Hartree): -387.146575
Heat capacity at 298.15 K (cal/mol K): 27.922
Atomization energy at 0 K (kcal/mol): -2054.5836927101
Atomization energy at 298.15 K (kcal/mol): -2069.2310077881
Atomization enthalpy at 298.15 K (kcal/mol): -2081.085907816
Atomization free energy at 298.15 K (kcal/mol): -1911.0052409471