Molecule SMILES: CC12CC(=O)OC1CO2
Rotational constants A, B, C (GHz): 2.96933, 1.48978, 1.24017
Dipole moment mu (Debye): 3.824
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1036.8086
Zero-point vibrational energy (Hartree): 0.135868
Internal energy at 0 K (Hartree): -458.998785
Internal energy at 298.15 K (Hartree): -458.991037
Enthalpy at 298.15 K (Hartree): -458.990093
Free energy at 298.15 K (Hartree): -459.031268
Heat capacity at 298.15 K (cal/mol K): 29.485
Atomization energy at 0 K (kcal/mol): -1708.2250800881
Atomization energy at 298.15 K (kcal/mol): -1718.4723020581
Atomization enthalpy at 298.15 K (kcal/mol): -1727.9552180661
Atomization free energy at 298.15 K (kcal/mol): -1592.2124711861