Molecule SMILES: N=C1COCC(=N)N1
Rotational constants A, B, C (GHz): 3.47311, 1.97166, 1.30194
Dipole moment mu (Debye): 1.7732
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 894.4699
Zero-point vibrational energy (Hartree): 0.121497
Internal energy at 0 K (Hartree): -395.995503
Internal energy at 298.15 K (Hartree): -395.9886
Enthalpy at 298.15 K (Hartree): -395.987656
Free energy at 298.15 K (Hartree): -396.026811
Heat capacity at 298.15 K (cal/mol K): 26.154
Atomization energy at 0 K (kcal/mol): -1437.210218078
Atomization energy at 298.15 K (kcal/mol): -1446.209324647
Atomization enthalpy at 298.15 K (kcal/mol): -1454.506876154
Atomization free energy at 298.15 K (kcal/mol): -1335.860611979