Molecule SMILES: CC1C23CCC12OCO3
Rotational constants A, B, C (GHz): 2.74419, 1.63716, 1.50938
Dipole moment mu (Debye): 1.1605
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 990.0653
Zero-point vibrational energy (Hartree): 0.159413
Internal energy at 0 K (Hartree): -422.96934
Internal energy at 298.15 K (Hartree): -422.961549
Enthalpy at 298.15 K (Hartree): -422.960605
Free energy at 298.15 K (Hartree): -423.001166
Heat capacity at 298.15 K (cal/mol K): 30.842
Atomization energy at 0 K (kcal/mol): -1826.0813104321
Atomization energy at 298.15 K (kcal/mol): -1838.0792825121
Atomization enthalpy at 298.15 K (kcal/mol): -1848.74819053
Atomization free energy at 298.15 K (kcal/mol): -1696.5414900171