Molecule SMILES: OCC12COC(=N)C1N2
Rotational constants A, B, C (GHz): 4.1877, 1.11217, 0.99779
Dipole moment mu (Debye): 1.6186
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1183.2584
Zero-point vibrational energy (Hartree): 0.137695
Internal energy at 0 K (Hartree): -455.129952
Internal energy at 298.15 K (Hartree): -455.121917
Enthalpy at 298.15 K (Hartree): -455.120973
Free energy at 298.15 K (Hartree): -455.162946
Heat capacity at 298.15 K (cal/mol K): 30.173
Atomization energy at 0 K (kcal/mol): -1629.6584432521
Atomization energy at 298.15 K (kcal/mol): -1639.72494263
Atomization enthalpy at 298.15 K (kcal/mol): -1649.2078586381
Atomization free energy at 298.15 K (kcal/mol): -1513.606301283