Molecule SMILES: CC12CCC(C1)C(=O)O2
Rotational constants A, B, C (GHz): 2.65816, 1.70593, 1.38155
Dipole moment mu (Debye): 4.4641
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1006.0151
Zero-point vibrational energy (Hartree): 0.16135
Internal energy at 0 K (Hartree): -423.095796
Internal energy at 298.15 K (Hartree): -423.088322
Enthalpy at 298.15 K (Hartree): -423.087378
Free energy at 298.15 K (Hartree): -423.127336
Heat capacity at 298.15 K (cal/mol K): 30.219
Atomization energy at 0 K (kcal/mol): -1905.4335885361
Atomization energy at 298.15 K (kcal/mol): -1917.6304809691
Atomization enthalpy at 298.15 K (kcal/mol): -1928.299388987
Atomization free energy at 298.15 K (kcal/mol): -1775.7143005471