Molecule SMILES: ON=C1C(O)C2COC12
Rotational constants A, B, C (GHz): 2.91892, 1.40318, 1.11294
Dipole moment mu (Debye): 0.9298
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1082.8519
Zero-point vibrational energy (Hartree): 0.123337
Internal energy at 0 K (Hartree): -474.92382
Internal energy at 298.15 K (Hartree): -474.915527
Enthalpy at 298.15 K (Hartree): -474.914583
Free energy at 298.15 K (Hartree): -474.957307
Heat capacity at 298.15 K (cal/mol K): 30.506
Atomization energy at 0 K (kcal/mol): -1512.579696559
Atomization energy at 298.15 K (kcal/mol): -1521.595745871
Atomization enthalpy at 298.15 K (kcal/mol): -1530.485665874
Atomization free energy at 298.15 K (kcal/mol): -1403.57448066