Molecule SMILES: OCC1(O)CC2OC12
Rotational constants A, B, C (GHz): 3.83256, 1.65499, 1.5166
Dipole moment mu (Debye): 1.5137
Isotropic polarizability alpha (Bohr^3): 59.92
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 873.3742
Zero-point vibrational energy (Hartree): 0.12908
Internal energy at 0 K (Hartree): -420.823432
Internal energy at 298.15 K (Hartree): -420.815761
Enthalpy at 298.15 K (Hartree): -420.814817
Free energy at 298.15 K (Hartree): -420.855169
Heat capacity at 298.15 K (cal/mol K): 29.158
Atomization energy at 0 K (kcal/mol): -1502.0375453591
Atomization energy at 298.15 K (kcal/mol): -1511.443905269
Atomization enthalpy at 298.15 K (kcal/mol): -1520.334452781
Atomization free energy at 298.15 K (kcal/mol): -1394.683933148