Molecule SMILES: C1C23CCC12OCO3
Rotational constants A, B, C (GHz): 3.56641, 2.34603, 2.20995
Dipole moment mu (Debye): 1.1528
Isotropic polarizability alpha (Bohr^3): 62.72
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 715.5661
Zero-point vibrational energy (Hartree): 0.131599
Internal energy at 0 K (Hartree): -383.677625
Internal energy at 298.15 K (Hartree): -383.671424
Enthalpy at 298.15 K (Hartree): -383.67048
Free energy at 298.15 K (Hartree): -383.707592
Heat capacity at 298.15 K (cal/mol K): 25.012
Atomization energy at 0 K (kcal/mol): -1547.218193359
Atomization energy at 298.15 K (kcal/mol): -1557.5476190081
Atomization enthalpy at 298.15 K (kcal/mol): -1566.43816652
Atomization free energy at 298.15 K (kcal/mol): -1439.00991389