Molecule SMILES: CC12CCC3(COC13)O2
Rotational constants A, B, C (GHz): 3.06409, 1.59587, 1.41751
Dipole moment mu (Debye): 0.6963
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 998.3079
Zero-point vibrational energy (Hartree): 0.158738
Internal energy at 0 K (Hartree): -422.900427
Internal energy at 298.15 K (Hartree): -422.89285
Enthalpy at 298.15 K (Hartree): -422.891906
Free energy at 298.15 K (Hartree): -422.931832
Heat capacity at 298.15 K (cal/mol K): 31.063
Atomization energy at 0 K (kcal/mol): -1782.837782715
Atomization energy at 298.15 K (kcal/mol): -1794.9700417211
Atomization enthalpy at 298.15 K (kcal/mol): -1805.638949739
Atomization free energy at 298.15 K (kcal/mol): -1653.0337810111