Molecule SMILES: CC12CC(O)C1(O)CO2
Rotational constants A, B, C (GHz): 2.32352, 1.55764, 1.39803
Dipole moment mu (Debye): 2.2583
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1044.2561
Zero-point vibrational energy (Hartree): 0.157178
Internal energy at 0 K (Hartree): -460.131865
Internal energy at 298.15 K (Hartree): -460.122789
Enthalpy at 298.15 K (Hartree): -460.121845
Free energy at 298.15 K (Hartree): -460.165558
Heat capacity at 298.15 K (cal/mol K): 34.312
Atomization energy at 0 K (kcal/mol): -1791.3913578941
Atomization energy at 298.15 K (kcal/mol): -1802.5823534
Atomization enthalpy at 298.15 K (kcal/mol): -1813.2512614181
Atomization free energy at 298.15 K (kcal/mol): -1662.76707311