Molecule SMILES: OCC(O)C1(O)CC1
Rotational constants A, B, C (GHz): 3.54001, 1.34574, 1.23526
Dipole moment mu (Debye): 2.9873
Isotropic polarizability alpha (Bohr^3): 63.59
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1046.5145
Zero-point vibrational energy (Hartree): 0.152146
Internal energy at 0 K (Hartree): -422.0491
Internal energy at 298.15 K (Hartree): -422.040255
Enthalpy at 298.15 K (Hartree): -422.039311
Free energy at 298.15 K (Hartree): -422.082335
Heat capacity at 298.15 K (cal/mol K): 33.078
Atomization energy at 0 K (kcal/mol): -1643.3036264571
Atomization energy at 298.15 K (kcal/mol): -1653.750396289
Atomization enthalpy at 298.15 K (kcal/mol): -1663.826935811
Atomization free energy at 298.15 K (kcal/mol): -1523.519060956