Molecule SMILES: C1OC11C2NC3C2NC13
Rotational constants A, B, C (GHz): 3.1702, 1.89269, 1.5363
Dipole moment mu (Debye): 1.4349
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 883.0499
Zero-point vibrational energy (Hartree): 0.1392
Internal energy at 0 K (Hartree): -417.907869
Internal energy at 298.15 K (Hartree): -417.901642
Enthalpy at 298.15 K (Hartree): -417.900698
Free energy at 298.15 K (Hartree): -417.938236
Heat capacity at 298.15 K (cal/mol K): 26.253
Atomization energy at 0 K (kcal/mol): -1626.975214768
Atomization energy at 298.15 K (kcal/mol): -1638.176877927
Atomization enthalpy at 298.15 K (kcal/mol): -1647.659793935
Atomization free energy at 298.15 K (kcal/mol): -1509.530630328