Molecule SMILES: OC1CC(O)C2(CO2)C1
Rotational constants A, B, C (GHz): 2.76993, 1.33606, 1.0231
Dipole moment mu (Debye): 1.9662
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1177.3397
Zero-point vibrational energy (Hartree): 0.159109
Internal energy at 0 K (Hartree): -460.148573
Internal energy at 298.15 K (Hartree): -460.140079
Enthalpy at 298.15 K (Hartree): -460.139135
Free energy at 298.15 K (Hartree): -460.18178
Heat capacity at 298.15 K (cal/mol K): 33.08
Atomization energy at 0 K (kcal/mol): -1801.8757782661
Atomization energy at 298.15 K (kcal/mol): -1813.43198401
Atomization enthalpy at 298.15 K (kcal/mol): -1824.100892028
Atomization free energy at 298.15 K (kcal/mol): -1672.946524108