Molecule SMILES: CCC1CC(O)(CO)C1
Rotational constants A, B, C (GHz): 2.97144, 0.92826, 0.8459
Dipole moment mu (Debye): 2.4348
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1496.1711
Zero-point vibrational energy (Hartree): 0.204209
Internal energy at 0 K (Hartree): -425.418812
Internal energy at 298.15 K (Hartree): -425.408563
Enthalpy at 298.15 K (Hartree): -425.407619
Free energy at 298.15 K (Hartree): -425.453931
Heat capacity at 298.15 K (cal/mol K): 38.767
Atomization energy at 0 K (kcal/mol): -2107.4437958521
Atomization energy at 298.15 K (kcal/mol): -2121.4535617861
Atomization enthalpy at 298.15 K (kcal/mol): -2134.4944538241
Atomization free energy at 298.15 K (kcal/mol): -1953.2284390301