Molecule SMILES: CC12CC3(CC3)CC1O2
Rotational constants A, B, C (GHz): 3.47319, 1.272, 1.14838
Dipole moment mu (Debye): 1.7383
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0961
HOMO-LUMO gap (Hartree): 0.3451
Electronic spatial extent r2 (Bohr^2): 1169.8619
Zero-point vibrational energy (Hartree): 0.182643
Internal energy at 0 K (Hartree): -387.084032
Internal energy at 298.15 K (Hartree): -387.075741
Enthalpy at 298.15 K (Hartree): -387.074797
Free energy at 298.15 K (Hartree): -387.116511
Heat capacity at 298.15 K (cal/mol K): 33.223
Atomization energy at 0 K (kcal/mol): -2034.384805509
Atomization energy at 298.15 K (kcal/mol): -2047.8467560861
Atomization enthalpy at 298.15 K (kcal/mol): -2059.701656114
Atomization free energy at 298.15 K (kcal/mol): -1892.1398103711