Molecule SMILES: OCCN1N=NOC1=N
Rotational constants A, B, C (GHz): 2.77838, 1.35642, 1.08053
Dipole moment mu (Debye): 2.9661
Isotropic polarizability alpha (Bohr^3): 64.54
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1108.3356
Zero-point vibrational energy (Hartree): 0.111903
Internal energy at 0 K (Hartree): -487.208006
Internal energy at 298.15 K (Hartree): -487.199504
Enthalpy at 298.15 K (Hartree): -487.19856
Free energy at 298.15 K (Hartree): -487.242498
Heat capacity at 298.15 K (cal/mol K): 29.799
Atomization energy at 0 K (kcal/mol): -1381.42968805
Atomization energy at 298.15 K (kcal/mol): -1389.424780219
Atomization enthalpy at 298.15 K (kcal/mol): -1397.721704217
Atomization free energy at 298.15 K (kcal/mol): -1279.072302497