Molecule SMILES: CC12CC3C(C13)C(=O)O2
Rotational constants A, B, C (GHz): 2.86344, 1.78612, 1.37861
Dipole moment mu (Debye): 4.706
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 959.5214
Zero-point vibrational energy (Hartree): 0.136996
Internal energy at 0 K (Hartree): -421.849993
Internal energy at 298.15 K (Hartree): -421.842963
Enthalpy at 298.15 K (Hartree): -421.842018
Free energy at 298.15 K (Hartree): -421.881122
Heat capacity at 298.15 K (cal/mol K): 28.476
Atomization energy at 0 K (kcal/mol): -1751.5326137231
Atomization energy at 298.15 K (kcal/mol): -1762.2310146641
Atomization enthalpy at 298.15 K (kcal/mol): -1771.713303163
Atomization free energy at 298.15 K (kcal/mol): -1634.9263813071