Molecule SMILES: O=CC1C2CC3(CO3)C12
Rotational constants A, B, C (GHz): 3.10767, 1.27219, 1.0813
Dipole moment mu (Debye): 4.5716
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1133.636
Zero-point vibrational energy (Hartree): 0.135031
Internal energy at 0 K (Hartree): -421.777888
Internal energy at 298.15 K (Hartree): -421.770096
Enthalpy at 298.15 K (Hartree): -421.769152
Free energy at 298.15 K (Hartree): -421.810504
Heat capacity at 298.15 K (cal/mol K): 29.685
Atomization energy at 0 K (kcal/mol): -1706.2860772781
Atomization energy at 298.15 K (kcal/mol): -1716.5063163611
Atomization enthalpy at 298.15 K (kcal/mol): -1725.989232369
Atomization free energy at 298.15 K (kcal/mol): -1590.612950745