Molecule SMILES: O=C1CC23NC4C2NC134
Rotational constants A, B, C (GHz): 3.22234, 1.74859, 1.55039
Dipole moment mu (Debye): 3.7555
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 874.6848
Zero-point vibrational energy (Hartree): 0.112722
Internal energy at 0 K (Hartree): -416.630082
Internal energy at 298.15 K (Hartree): -416.6235
Enthalpy at 298.15 K (Hartree): -416.622556
Free energy at 298.15 K (Hartree): -416.661025
Heat capacity at 298.15 K (cal/mol K): 26.493
Atomization energy at 0 K (kcal/mol): -1453.0039920991
Atomization energy at 298.15 K (kcal/mol): -1462.2057840751
Atomization enthalpy at 298.15 K (kcal/mol): -1470.502708073
Atomization free energy at 298.15 K (kcal/mol): -1349.291814615