Molecule SMILES: OCCC1(CO)CO1
Rotational constants A, B, C (GHz): 3.142, 1.26451, 1.02386
Dipole moment mu (Debye): 1.2231
Isotropic polarizability alpha (Bohr^3): 63.48
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1163.4329
Zero-point vibrational energy (Hartree): 0.152099
Internal energy at 0 K (Hartree): -422.041135
Internal energy at 298.15 K (Hartree): -422.032006
Enthalpy at 298.15 K (Hartree): -422.031062
Free energy at 298.15 K (Hartree): -422.075757
Heat capacity at 298.15 K (cal/mol K): 32.363
Atomization energy at 0 K (kcal/mol): -1638.3055172721
Atomization energy at 298.15 K (kcal/mol): -1648.574074548
Atomization enthalpy at 298.15 K (kcal/mol): -1658.65061407
Atomization free energy at 298.15 K (kcal/mol): -1519.391306754