Molecule SMILES: C1NC1C12NC3C1OC23
Rotational constants A, B, C (GHz): 3.84198, 1.32732, 1.2041
Dipole moment mu (Debye): 1.2514
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1052.7956
Zero-point vibrational energy (Hartree): 0.136931
Internal energy at 0 K (Hartree): -417.853343
Internal energy at 298.15 K (Hartree): -417.846278
Enthalpy at 298.15 K (Hartree): -417.845334
Free energy at 298.15 K (Hartree): -417.885186
Heat capacity at 298.15 K (cal/mol K): 27.803
Atomization energy at 0 K (kcal/mol): -1592.759659034
Atomization energy at 298.15 K (kcal/mol): -1603.435469651
Atomization enthalpy at 298.15 K (kcal/mol): -1612.918385659
Atomization free energy at 298.15 K (kcal/mol): -1476.241277878