Molecule SMILES: CC12CC(=O)C(CO1)O2
Rotational constants A, B, C (GHz): 3.00058, 1.62828, 1.37228
Dipole moment mu (Debye): 1.5097
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 972.8212
Zero-point vibrational energy (Hartree): 0.135968
Internal energy at 0 K (Hartree): -458.993958
Internal energy at 298.15 K (Hartree): -458.986491
Enthalpy at 298.15 K (Hartree): -458.985547
Free energy at 298.15 K (Hartree): -459.025679
Heat capacity at 298.15 K (cal/mol K): 29.373
Atomization energy at 0 K (kcal/mol): -1705.1960941451
Atomization energy at 298.15 K (kcal/mol): -1715.619646144
Atomization enthalpy at 298.15 K (kcal/mol): -1725.102562152
Atomization free energy at 298.15 K (kcal/mol): -1588.7053233851