Molecule SMILES: C1OC=NCC2NC12
Rotational constants A, B, C (GHz): 3.48314, 2.27474, 1.53179
Dipole moment mu (Debye): 2.3932
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 811.7019
Zero-point vibrational energy (Hartree): 0.133945
Internal energy at 0 K (Hartree): -379.891637
Internal energy at 298.15 K (Hartree): -379.88517
Enthalpy at 298.15 K (Hartree): -379.884225
Free energy at 298.15 K (Hartree): -379.922143
Heat capacity at 298.15 K (cal/mol K): 25.17
Atomization energy at 0 K (kcal/mol): -1520.637539628
Atomization energy at 298.15 K (kcal/mol): -1530.7994203741
Atomization enthalpy at 298.15 K (kcal/mol): -1539.689340377
Atomization free energy at 298.15 K (kcal/mol): -1412.407297344