Molecule SMILES: ON=C1C(O)COC1=O
Rotational constants A, B, C (GHz): 2.37393, 1.60661, 1.07517
Dipole moment mu (Debye): 4.1801
Isotropic polarizability alpha (Bohr^3): 62.7
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.069
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1068.9586
Zero-point vibrational energy (Hartree): 0.100482
Internal energy at 0 K (Hartree): -510.941254
Internal energy at 298.15 K (Hartree): -510.933167
Enthalpy at 298.15 K (Hartree): -510.932222
Free energy at 298.15 K (Hartree): -510.974383
Heat capacity at 298.15 K (cal/mol K): 29.356
Atomization energy at 0 K (kcal/mol): -1387.1864556161
Atomization energy at 298.15 K (kcal/mol): -1394.554038785
Atomization enthalpy at 298.15 K (kcal/mol): -1402.257339269
Atomization free energy at 298.15 K (kcal/mol): -1291.071529595