Molecule SMILES: CC12CC1CC(=O)CO2
Rotational constants A, B, C (GHz): 3.37532, 1.3279, 1.12758
Dipole moment mu (Debye): 2.492
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1123.901
Zero-point vibrational energy (Hartree): 0.15869
Internal energy at 0 K (Hartree): -423.035973
Internal energy at 298.15 K (Hartree): -423.027691
Enthalpy at 298.15 K (Hartree): -423.026747
Free energy at 298.15 K (Hartree): -423.068731
Heat capacity at 298.15 K (cal/mol K): 32.267
Atomization energy at 0 K (kcal/mol): -1867.8941176291
Atomization energy at 298.15 K (kcal/mol): -1879.5839827901
Atomization enthalpy at 298.15 K (kcal/mol): -1890.252890808
Atomization free energy at 298.15 K (kcal/mol): -1738.9391356021