Molecule SMILES: OC12CC(O)(C1)CC2
Rotational constants A, B, C (GHz): 3.86299, 1.82039, 1.56564
Dipole moment mu (Debye): 1.7944
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 860.2554
Zero-point vibrational energy (Hartree): 0.154449
Internal energy at 0 K (Hartree): -384.93177
Internal energy at 298.15 K (Hartree): -384.924517
Enthalpy at 298.15 K (Hartree): -384.923572
Free energy at 298.15 K (Hartree): -384.962463
Heat capacity at 298.15 K (cal/mol K): 29.816
Atomization energy at 0 K (kcal/mol): -1706.35384825
Atomization energy at 298.15 K (kcal/mol): -1717.800239919
Atomization enthalpy at 298.15 K (kcal/mol): -1727.876151932
Atomization free energy at 298.15 K (kcal/mol): -1585.230178543