Molecule SMILES: C1C2CC3(CO3)C12
Rotational constants A, B, C (GHz): 6.00353, 2.36675, 2.13143
Dipole moment mu (Debye): 2.0118
Isotropic polarizability alpha (Bohr^3): 60.79
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3398
Electronic spatial extent r2 (Bohr^2): 655.9084
Zero-point vibrational energy (Hartree): 0.125608
Internal energy at 0 K (Hartree): -308.463553
Internal energy at 298.15 K (Hartree): -308.457705
Enthalpy at 298.15 K (Hartree): -308.456761
Free energy at 298.15 K (Hartree): -308.492955
Heat capacity at 298.15 K (cal/mol K): 23.043
Atomization energy at 0 K (kcal/mol): -1453.409990422
Atomization energy at 298.15 K (kcal/mol): -1463.072374004
Atomization enthalpy at 298.15 K (kcal/mol): -1471.37055302
Atomization free energy at 298.15 K (kcal/mol): -1354.230310445