Molecule SMILES: NC12C3OC1=NCC23O
Rotational constants A, B, C (GHz): 2.35877, 1.97332, 1.57218
Dipole moment mu (Debye): 3.9044
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1604
Electronic spatial extent r2 (Bohr^2): 892.133
Zero-point vibrational energy (Hartree): 0.110595
Internal energy at 0 K (Hartree): -453.786055
Internal energy at 298.15 K (Hartree): -453.778239
Enthalpy at 298.15 K (Hartree): -453.777295
Free energy at 298.15 K (Hartree): -453.817707
Heat capacity at 298.15 K (cal/mol K): 30.629
Atomization energy at 0 K (kcal/mol): -1414.202600593
Atomization energy at 298.15 K (kcal/mol): -1422.629418954
Atomization enthalpy at 298.15 K (kcal/mol): -1430.926342952
Atomization free energy at 298.15 K (kcal/mol): -1310.679303318