Molecule SMILES: c1c2c(co1)OCCO2
Rotational constants A, B, C (GHz): 3.58905, 1.62256, 1.15247
Dipole moment mu (Debye): 2.0776
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 992.4418
Zero-point vibrational energy (Hartree): 0.115337
Internal energy at 0 K (Hartree): -457.771
Internal energy at 298.15 K (Hartree): -457.764467
Enthalpy at 298.15 K (Hartree): -457.763523
Free energy at 298.15 K (Hartree): -457.801906
Heat capacity at 298.15 K (cal/mol K): 26.007
Atomization energy at 0 K (kcal/mol): -1565.6305624371
Atomization energy at 298.15 K (kcal/mol): -1574.8631023541
Atomization enthalpy at 298.15 K (kcal/mol): -1583.1600263521
Atomization free energy at 298.15 K (kcal/mol): -1461.999333614