Molecule SMILES: ON=C1C2OC1C2O
Rotational constants A, B, C (GHz): 3.49527, 1.75005, 1.41577
Dipole moment mu (Debye): 2.1516
Isotropic polarizability alpha (Bohr^3): 58.5
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 864.2011
Zero-point vibrational energy (Hartree): 0.093564
Internal energy at 0 K (Hartree): -435.592515
Internal energy at 298.15 K (Hartree): -435.585356
Enthalpy at 298.15 K (Hartree): -435.584412
Free energy at 298.15 K (Hartree): -435.623896
Heat capacity at 298.15 K (cal/mol K): 26.671
Atomization energy at 0 K (kcal/mol): -1208.873498176
Atomization energy at 298.15 K (kcal/mol): -1215.934856953
Atomization enthalpy at 298.15 K (kcal/mol): -1223.04641645
Atomization free energy at 298.15 K (kcal/mol): -1121.0448285