Molecule SMILES: C1C(COCO1)CO
Rotational constants A, B, C (GHz): 4.28359, 1.38413, 1.1144
Dipole moment mu (Debye): 3.0302
Isotropic polarizability alpha (Bohr^3): 63.68
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1052.2742
Zero-point vibrational energy (Hartree): 0.15523
Internal energy at 0 K (Hartree): -422.067467
Internal energy at 298.15 K (Hartree): -422.059724
Enthalpy at 298.15 K (Hartree): -422.05878
Free energy at 298.15 K (Hartree): -422.099636
Heat capacity at 298.15 K (cal/mol K): 28.795
Atomization energy at 0 K (kcal/mol): -1654.8290842601
Atomization energy at 298.15 K (kcal/mol): -1665.9673690101
Atomization enthalpy at 298.15 K (kcal/mol): -1676.0439085321
Atomization free energy at 298.15 K (kcal/mol): -1534.375594165