Molecule SMILES: OC1CC2COC1CO2
Rotational constants A, B, C (GHz): 2.59023, 1.66978, 1.6362
Dipole moment mu (Debye): 0.864
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 944.0345
Zero-point vibrational energy (Hartree): 0.162317
Internal energy at 0 K (Hartree): -460.16498
Internal energy at 298.15 K (Hartree): -460.157691
Enthalpy at 298.15 K (Hartree): -460.156747
Free energy at 298.15 K (Hartree): -460.196624
Heat capacity at 298.15 K (cal/mol K): 29.432
Atomization energy at 0 K (kcal/mol): -1812.1713184291
Atomization energy at 298.15 K (kcal/mol): -1824.483672518
Atomization enthalpy at 298.15 K (kcal/mol): -1835.152580536
Atomization free energy at 298.15 K (kcal/mol): -1682.261267704