Molecule SMILES: CC12CC(C1)C(=O)O2
Rotational constants A, B, C (GHz): 4.05357, 1.9466, 1.66427
Dipole moment mu (Debye): 4.4569
Isotropic polarizability alpha (Bohr^3): 64.52
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 815.1509
Zero-point vibrational energy (Hartree): 0.131602
Internal energy at 0 K (Hartree): -383.768635
Internal energy at 298.15 K (Hartree): -383.762068
Enthalpy at 298.15 K (Hartree): -383.761124
Free energy at 298.15 K (Hartree): -383.799026
Heat capacity at 298.15 K (cal/mol K): 26.12
Atomization energy at 0 K (kcal/mol): -1604.3277874491
Atomization energy at 298.15 K (kcal/mol): -1614.4275448041
Atomization enthalpy at 298.15 K (kcal/mol): -1623.318092316
Atomization free energy at 298.15 K (kcal/mol): -1496.3855717961