Molecule SMILES: OC1CC2(CCO2)C1O
Rotational constants A, B, C (GHz): 3.42181, 1.24036, 1.08848
Dipole moment mu (Debye): 3.5698
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1151.8769
Zero-point vibrational energy (Hartree): 0.159194
Internal energy at 0 K (Hartree): -460.12947
Internal energy at 298.15 K (Hartree): -460.121124
Enthalpy at 298.15 K (Hartree): -460.120179
Free energy at 298.15 K (Hartree): -460.162763
Heat capacity at 298.15 K (cal/mol K): 32.291
Atomization energy at 0 K (kcal/mol): -1789.8884738391
Atomization energy at 298.15 K (kcal/mol): -1801.537550915
Atomization enthalpy at 298.15 K (kcal/mol): -1812.205831424
Atomization free energy at 298.15 K (kcal/mol): -1661.013185455