Molecule SMILES: OC1COC(=N)OC1
Rotational constants A, B, C (GHz): 4.96667, 1.54067, 1.22573
Dipole moment mu (Debye): 4.2241
Isotropic polarizability alpha (Bohr^3): 59.27
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 934.4661
Zero-point vibrational energy (Hartree): 0.119655
Internal energy at 0 K (Hartree): -436.938365
Internal energy at 298.15 K (Hartree): -436.930899
Enthalpy at 298.15 K (Hartree): -436.929955
Free energy at 298.15 K (Hartree): -436.970538
Heat capacity at 298.15 K (cal/mol K): 27.031
Atomization energy at 0 K (kcal/mol): -1425.554865912
Atomization energy at 298.15 K (kcal/mol): -1434.200684914
Atomization enthalpy at 298.15 K (kcal/mol): -1442.4982364211
Atomization free energy at 298.15 K (kcal/mol): -1324.852221592