Molecule SMILES: O=C1NC2C3NC3CC12
Rotational constants A, B, C (GHz): 3.01905, 1.63707, 1.46379
Dipole moment mu (Debye): 4.9675
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 941.1198
Zero-point vibrational energy (Hartree): 0.139375
Internal energy at 0 K (Hartree): -418.011901
Internal energy at 298.15 K (Hartree): -418.005085
Enthalpy at 298.15 K (Hartree): -418.004141
Free energy at 298.15 K (Hartree): -418.043124
Heat capacity at 298.15 K (cal/mol K): 27.498
Atomization energy at 0 K (kcal/mol): -1692.256231056
Atomization energy at 298.15 K (kcal/mol): -1703.088291414
Atomization enthalpy at 298.15 K (kcal/mol): -1712.571207422
Atomization free energy at 298.15 K (kcal/mol): -1575.34879432