Molecule SMILES: C1C2COCC1O2
Rotational constants A, B, C (GHz): 4.21049, 3.41049, 2.7305
Dipole moment mu (Debye): 1.2476
Isotropic polarizability alpha (Bohr^3): 55.89
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0936
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 570.7528
Zero-point vibrational energy (Hartree): 0.127717
Internal energy at 0 K (Hartree): -345.629842
Internal energy at 298.15 K (Hartree): -345.624505
Enthalpy at 298.15 K (Hartree): -345.62356
Free energy at 298.15 K (Hartree): -345.658674
Heat capacity at 298.15 K (cal/mol K): 21.282
Atomization energy at 0 K (kcal/mol): -1421.08198176
Atomization energy at 298.15 K (kcal/mol): -1431.064394932
Atomization enthalpy at 298.15 K (kcal/mol): -1439.361946439
Atomization free energy at 298.15 K (kcal/mol): -1321.288597981