Molecule SMILES: O=C1C2OC1C1CC2O1
Rotational constants A, B, C (GHz): 3.21879, 1.8607, 1.68885
Dipole moment mu (Debye): 3.18
Isotropic polarizability alpha (Bohr^3): 63.49
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 830.6167
Zero-point vibrational energy (Hartree): 0.114179
Internal energy at 0 K (Hartree): -457.707137
Internal energy at 298.15 K (Hartree): -457.701123
Enthalpy at 298.15 K (Hartree): -457.700178
Free energy at 298.15 K (Hartree): -457.737324
Heat capacity at 298.15 K (cal/mol K): 25.039
Atomization energy at 0 K (kcal/mol): -1525.5559551701
Atomization energy at 298.15 K (kcal/mol): -1535.114172258
Atomization enthalpy at 298.15 K (kcal/mol): -1543.410468747
Atomization free energy at 298.15 K (kcal/mol): -1421.473547376