Molecule SMILES: C1C(COCO1)(CO)O
Rotational constants A, B, C (GHz): 3.18665, 1.22648, 1.09925
Dipole moment mu (Debye): 1.5718
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1149.0133
Zero-point vibrational energy (Hartree): 0.159971
Internal energy at 0 K (Hartree): -497.292123
Internal energy at 298.15 K (Hartree): -497.283599
Enthalpy at 298.15 K (Hartree): -497.282654
Free energy at 298.15 K (Hartree): -497.32494
Heat capacity at 298.15 K (cal/mol K): 32.952
Atomization energy at 0 K (kcal/mol): -1755.2788424531
Atomization energy at 298.15 K (kcal/mol): -1766.815595418
Atomization enthalpy at 298.15 K (kcal/mol): -1777.483875927
Atomization free energy at 298.15 K (kcal/mol): -1625.8488361131