Molecule SMILES: CC12CC(C)(C1)C(=O)O2
Rotational constants A, B, C (GHz): 2.78591, 1.60827, 1.22694
Dipole moment mu (Debye): 4.3114
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1071.6459
Zero-point vibrational energy (Hartree): 0.158797
Internal energy at 0 K (Hartree): -423.065098
Internal energy at 298.15 K (Hartree): -423.0568
Enthalpy at 298.15 K (Hartree): -423.055856
Free energy at 298.15 K (Hartree): -423.097409
Heat capacity at 298.15 K (cal/mol K): 32.51
Atomization energy at 0 K (kcal/mol): -1886.1703172541
Atomization energy at 298.15 K (kcal/mol): -1897.8501422711
Atomization enthalpy at 298.15 K (kcal/mol): -1908.519050289
Atomization free energy at 298.15 K (kcal/mol): -1756.9348387041