Molecule SMILES: C1OC2CC1CO2
Rotational constants A, B, C (GHz): 4.10431, 3.46479, 3.05522
Dipole moment mu (Debye): 2.4849
Isotropic polarizability alpha (Bohr^3): 55.12
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3353
Electronic spatial extent r2 (Bohr^2): 552.7923
Zero-point vibrational energy (Hartree): 0.128648
Internal energy at 0 K (Hartree): -345.659797
Internal energy at 298.15 K (Hartree): -345.654708
Enthalpy at 298.15 K (Hartree): -345.653764
Free energy at 298.15 K (Hartree): -345.688445
Heat capacity at 298.15 K (cal/mol K): 20.536
Atomization energy at 0 K (kcal/mol): -1439.8790138551
Atomization energy at 298.15 K (kcal/mol): -1450.017049259
Atomization enthalpy at 298.15 K (kcal/mol): -1458.315228275
Atomization free energy at 298.15 K (kcal/mol): -1339.97016842