Molecule SMILES: OC1CC2(O)C(O)CC12
Rotational constants A, B, C (GHz): 2.21088, 1.70788, 1.43914
Dipole moment mu (Debye): 2.5198
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1005.9619
Zero-point vibrational energy (Hartree): 0.158702
Internal energy at 0 K (Hartree): -460.125706
Internal energy at 298.15 K (Hartree): -460.117285
Enthalpy at 298.15 K (Hartree): -460.116341
Free energy at 298.15 K (Hartree): -460.157983
Heat capacity at 298.15 K (cal/mol K): 33.844
Atomization energy at 0 K (kcal/mol): -1787.5265299631
Atomization energy at 298.15 K (kcal/mol): -1799.128543864
Atomization enthalpy at 298.15 K (kcal/mol): -1809.797451882
Atomization free energy at 298.15 K (kcal/mol): -1658.013692435