Molecule SMILES: CC(CO)C1CC(O)C1
Rotational constants A, B, C (GHz): 3.56071, 0.7694, 0.68474
Dipole moment mu (Debye): 2.6731
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1686.9739
Zero-point vibrational energy (Hartree): 0.204174
Internal energy at 0 K (Hartree): -425.411366
Internal energy at 298.15 K (Hartree): -425.400897
Enthalpy at 298.15 K (Hartree): -425.399953
Free energy at 298.15 K (Hartree): -425.447019
Heat capacity at 298.15 K (cal/mol K): 38.757
Atomization energy at 0 K (kcal/mol): -2102.7713638381
Atomization energy at 298.15 K (kcal/mol): -2116.643077792
Atomization enthalpy at 298.15 K (kcal/mol): -2129.68396983
Atomization free energy at 298.15 K (kcal/mol): -1948.891096822