Molecule SMILES: CC1CC(C1)C(=O)CO
Rotational constants A, B, C (GHz): 4.56087, 0.7932, 0.76833
Dipole moment mu (Debye): 3.036
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1572.0257
Zero-point vibrational energy (Hartree): 0.181019
Internal energy at 0 K (Hartree): -424.237309
Internal energy at 298.15 K (Hartree): -424.227559
Enthalpy at 298.15 K (Hartree): -424.226615
Free energy at 298.15 K (Hartree): -424.273007
Heat capacity at 298.15 K (cal/mol K): 35.559
Atomization energy at 0 K (kcal/mol): -1993.8916497391
Atomization energy at 298.15 K (kcal/mol): -2006.4374371761
Atomization enthalpy at 298.15 K (kcal/mol): -2018.292337204
Atomization free energy at 298.15 K (kcal/mol): -1853.4105824001