Molecule SMILES: OC1COC(=N)C1O
Rotational constants A, B, C (GHz): 2.76269, 2.41399, 1.56341
Dipole moment mu (Debye): 1.6884
Isotropic polarizability alpha (Bohr^3): 57.85
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 813.5964
Zero-point vibrational energy (Hartree): 0.120127
Internal energy at 0 K (Hartree): -436.950646
Internal energy at 298.15 K (Hartree): -436.943556
Enthalpy at 298.15 K (Hartree): -436.942611
Free energy at 298.15 K (Hartree): -436.981848
Heat capacity at 298.15 K (cal/mol K): 27.07
Atomization energy at 0 K (kcal/mol): -1433.2613039411
Atomization energy at 298.15 K (kcal/mol): -1442.143066327
Atomization enthalpy at 298.15 K (kcal/mol): -1450.439990325
Atomization free energy at 298.15 K (kcal/mol): -1331.949348382