Molecule SMILES: OCC1COC(=N)O1
Rotational constants A, B, C (GHz): 3.79345, 1.62132, 1.27122
Dipole moment mu (Debye): 3.588
Isotropic polarizability alpha (Bohr^3): 58.4
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 937.1105
Zero-point vibrational energy (Hartree): 0.119865
Internal energy at 0 K (Hartree): -436.950349
Internal energy at 298.15 K (Hartree): -436.942977
Enthalpy at 298.15 K (Hartree): -436.942032
Free energy at 298.15 K (Hartree): -436.982636
Heat capacity at 298.15 K (cal/mol K): 26.592
Atomization energy at 0 K (kcal/mol): -1433.0749337681
Atomization energy at 298.15 K (kcal/mol): -1441.779738616
Atomization enthalpy at 298.15 K (kcal/mol): -1450.076662614
Atomization free energy at 298.15 K (kcal/mol): -1332.443825474