Molecule SMILES: C1OC2C3NC22C1NC32
Rotational constants A, B, C (GHz): 3.01135, 1.67402, 1.12745
Dipole moment mu (Debye): 1.8271
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.1649
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1038.3082
Zero-point vibrational energy (Hartree): 0.139047
Internal energy at 0 K (Hartree): -417.960834
Internal energy at 298.15 K (Hartree): -417.953477
Enthalpy at 298.15 K (Hartree): -417.952532
Free energy at 298.15 K (Hartree): -417.992436
Heat capacity at 298.15 K (cal/mol K): 29.169
Atomization energy at 0 K (kcal/mol): -1660.211228953
Atomization energy at 298.15 K (kcal/mol): -1670.7038069421
Atomization enthalpy at 298.15 K (kcal/mol): -1680.186095441
Atomization free energy at 298.15 K (kcal/mol): -1543.541618128