Molecule SMILES: OCCC1OCC(=N)O1
Rotational constants A, B, C (GHz): 3.33726, 0.92048, 0.79848
Dipole moment mu (Debye): 2.2928
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1435.3619
Zero-point vibrational energy (Hartree): 0.147374
Internal energy at 0 K (Hartree): -476.22901
Internal energy at 298.15 K (Hartree): -476.219981
Enthalpy at 298.15 K (Hartree): -476.219036
Free energy at 298.15 K (Hartree): -476.263901
Heat capacity at 298.15 K (cal/mol K): 32.097
Atomization energy at 0 K (kcal/mol): -1703.7465483551
Atomization energy at 298.15 K (kcal/mol): -1714.0778565311
Atomization enthalpy at 298.15 K (kcal/mol): -1724.1531410351
Atomization free energy at 298.15 K (kcal/mol): -1582.25139332