Molecule SMILES: N=C1OCC2CN2C1=N
Rotational constants A, B, C (GHz): 2.57941, 1.90074, 1.26844
Dipole moment mu (Debye): 4.4066
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 975.8404
Zero-point vibrational energy (Hartree): 0.126566
Internal energy at 0 K (Hartree): -434.044604
Internal energy at 298.15 K (Hartree): -434.037342
Enthalpy at 298.15 K (Hartree): -434.036398
Free energy at 298.15 K (Hartree): -434.076681
Heat capacity at 298.15 K (cal/mol K): 28.019
Atomization energy at 0 K (kcal/mol): -1564.173486539
Atomization energy at 298.15 K (kcal/mol): -1573.83649763
Atomization enthalpy at 298.15 K (kcal/mol): -1582.726417633
Atomization free energy at 298.15 K (kcal/mol): -1454.179316456