Molecule SMILES: OC1C(O)C1C1(O)CC1
Rotational constants A, B, C (GHz): 2.46827, 1.45333, 1.18446
Dipole moment mu (Debye): 2.653
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1108.7153
Zero-point vibrational energy (Hartree): 0.157746
Internal energy at 0 K (Hartree): -460.110978
Internal energy at 298.15 K (Hartree): -460.101911
Enthalpy at 298.15 K (Hartree): -460.100967
Free energy at 298.15 K (Hartree): -460.144444
Heat capacity at 298.15 K (cal/mol K): 35.299
Atomization energy at 0 K (kcal/mol): -1778.2845774111
Atomization energy at 298.15 K (kcal/mol): -1789.481220498
Atomization enthalpy at 298.15 K (kcal/mol): -1800.1501285161
Atomization free energy at 298.15 K (kcal/mol): -1649.5178480841