Molecule SMILES: CC1(CCC1)C(O)CO
Rotational constants A, B, C (GHz): 2.54687, 1.05424, 1.02457
Dipole moment mu (Debye): 2.3774
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1346.5549
Zero-point vibrational energy (Hartree): 0.204628
Internal energy at 0 K (Hartree): -425.411643
Internal energy at 298.15 K (Hartree): -425.401513
Enthalpy at 298.15 K (Hartree): -425.400568
Free energy at 298.15 K (Hartree): -425.446491
Heat capacity at 298.15 K (cal/mol K): 38.532
Atomization energy at 0 K (kcal/mol): -2102.9451838311
Atomization energy at 298.15 K (kcal/mol): -2117.0296233361
Atomization enthalpy at 298.15 K (kcal/mol): -2130.0698878651
Atomization free energy at 298.15 K (kcal/mol): -1948.5597720701