Molecule SMILES: O=CC12CC3(CO3)C1O2
Rotational constants A, B, C (GHz): 4.90568, 1.04513, 0.99696
Dipole moment mu (Debye): 4.0473
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1169.9053
Zero-point vibrational energy (Hartree): 0.110054
Internal energy at 0 K (Hartree): -457.696413
Internal energy at 298.15 K (Hartree): -457.688655
Enthalpy at 298.15 K (Hartree): -457.687711
Free energy at 298.15 K (Hartree): -457.729064
Heat capacity at 298.15 K (cal/mol K): 28.642
Atomization energy at 0 K (kcal/mol): -1518.8265486541
Atomization energy at 298.15 K (kcal/mol): -1527.2903900461
Atomization enthalpy at 298.15 K (kcal/mol): -1535.587314044
Atomization free energy at 298.15 K (kcal/mol): -1416.2903230361