Molecule SMILES: ON=C1C2COC1C2O
Rotational constants A, B, C (GHz): 2.37415, 1.57681, 1.2258
Dipole moment mu (Debye): 1.227
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1043.8536
Zero-point vibrational energy (Hartree): 0.123945
Internal energy at 0 K (Hartree): -474.928667
Internal energy at 298.15 K (Hartree): -474.920821
Enthalpy at 298.15 K (Hartree): -474.919876
Free energy at 298.15 K (Hartree): -474.960912
Heat capacity at 298.15 K (cal/mol K): 30.218
Atomization energy at 0 K (kcal/mol): -1515.6212326821
Atomization energy at 298.15 K (kcal/mol): -1524.917778517
Atomization enthalpy at 298.15 K (kcal/mol): -1533.807071011
Atomization free energy at 298.15 K (kcal/mol): -1405.836650605