Molecule SMILES: COCC1(O)C2CC1O2
Rotational constants A, B, C (GHz): 3.21537, 1.19656, 0.97525
Dipole moment mu (Debye): 2.0053
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1242.9434
Zero-point vibrational energy (Hartree): 0.15764
Internal energy at 0 K (Hartree): -460.070997
Internal energy at 298.15 K (Hartree): -460.062293
Enthalpy at 298.15 K (Hartree): -460.061349
Free energy at 298.15 K (Hartree): -460.105397
Heat capacity at 298.15 K (cal/mol K): 32.635
Atomization energy at 0 K (kcal/mol): -1753.1961400821
Atomization energy at 298.15 K (kcal/mol): -1764.620568936
Atomization enthalpy at 298.15 K (kcal/mol): -1775.289476954
Atomization free energy at 298.15 K (kcal/mol): -1625.015504161