Molecule SMILES: CC12CC(O)(CO1)C2O
Rotational constants A, B, C (GHz): 2.49973, 1.58783, 1.41239
Dipole moment mu (Debye): 2.1684
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1023.2086
Zero-point vibrational energy (Hartree): 0.157998
Internal energy at 0 K (Hartree): -460.141456
Internal energy at 298.15 K (Hartree): -460.132795
Enthalpy at 298.15 K (Hartree): -460.131851
Free energy at 298.15 K (Hartree): -460.173835
Heat capacity at 298.15 K (cal/mol K): 34.214
Atomization energy at 0 K (kcal/mol): -1797.4097967131
Atomization energy at 298.15 K (kcal/mol): -1808.861208454
Atomization enthalpy at 298.15 K (kcal/mol): -1819.530116472
Atomization free energy at 298.15 K (kcal/mol): -1667.960965103