Molecule SMILES: CC1CCC(CO)CO1
Rotational constants A, B, C (GHz): 3.15824, 0.99937, 0.88519
Dipole moment mu (Debye): 2.5353
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1416.105
Zero-point vibrational energy (Hartree): 0.206676
Internal energy at 0 K (Hartree): -425.435527
Internal energy at 298.15 K (Hartree): -425.426035
Enthalpy at 298.15 K (Hartree): -425.425091
Free energy at 298.15 K (Hartree): -425.469583
Heat capacity at 298.15 K (cal/mol K): 36.347
Atomization energy at 0 K (kcal/mol): -2117.9326087871
Atomization energy at 298.15 K (kcal/mol): -2132.4173990341
Atomization enthalpy at 298.15 K (kcal/mol): -2145.4582910721
Atomization free energy at 298.15 K (kcal/mol): -1963.0502098981