Molecule SMILES: C1OC2=NCCNC12
Rotational constants A, B, C (GHz): 4.01432, 2.13923, 1.49393
Dipole moment mu (Debye): 4.0427
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 825.9598
Zero-point vibrational energy (Hartree): 0.134337
Internal energy at 0 K (Hartree): -379.896768
Internal energy at 298.15 K (Hartree): -379.890496
Enthalpy at 298.15 K (Hartree): -379.889552
Free energy at 298.15 K (Hartree): -379.927034
Heat capacity at 298.15 K (cal/mol K): 24.588
Atomization energy at 0 K (kcal/mol): -1523.857288307
Atomization energy at 298.15 K (kcal/mol): -1534.141533308
Atomization enthalpy at 298.15 K (kcal/mol): -1543.03208082
Atomization free energy at 298.15 K (kcal/mol): -1415.476443863