Molecule SMILES: C1C2CC3CC12OCO3
Rotational constants A, B, C (GHz): 2.59875, 2.10318, 1.6318
Dipole moment mu (Debye): 1.5227
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 895.3647
Zero-point vibrational energy (Hartree): 0.162621
Internal energy at 0 K (Hartree): -422.990293
Internal energy at 298.15 K (Hartree): -422.983774
Enthalpy at 298.15 K (Hartree): -422.98283
Free energy at 298.15 K (Hartree): -423.020668
Heat capacity at 298.15 K (cal/mol K): 28.154
Atomization energy at 0 K (kcal/mol): -1839.2295065091
Atomization energy at 298.15 K (kcal/mol): -1852.0256700371
Atomization enthalpy at 298.15 K (kcal/mol): -1862.694578055
Atomization free energy at 298.15 K (kcal/mol): -1708.7791705351