Molecule SMILES: C1OC2=NCCC3NC123
Rotational constants A, B, C (GHz): 2.79831, 1.9173, 1.32123
Dipole moment mu (Debye): 2.7875
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 956.9682
Zero-point vibrational energy (Hartree): 0.139276
Internal energy at 0 K (Hartree): -417.975833
Internal energy at 298.15 K (Hartree): -417.969037
Enthalpy at 298.15 K (Hartree): -417.968093
Free energy at 298.15 K (Hartree): -418.00676
Heat capacity at 298.15 K (cal/mol K): 27.385
Atomization energy at 0 K (kcal/mol): -1669.6232364441
Atomization energy at 298.15 K (kcal/mol): -1680.467846982
Atomization enthalpy at 298.15 K (kcal/mol): -1689.95076299
Atomization free energy at 298.15 K (kcal/mol): -1552.530057044