Molecule SMILES: O=C1CC2NC3C2NC13
Rotational constants A, B, C (GHz): 2.84601, 1.88556, 1.61865
Dipole moment mu (Debye): 3.7662
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 879.6923
Zero-point vibrational energy (Hartree): 0.139759
Internal energy at 0 K (Hartree): -417.970943
Internal energy at 298.15 K (Hartree): -417.964618
Enthalpy at 298.15 K (Hartree): -417.963674
Free energy at 298.15 K (Hartree): -418.001519
Heat capacity at 298.15 K (cal/mol K): 26.51
Atomization energy at 0 K (kcal/mol): -1666.554717434
Atomization energy at 298.15 K (kcal/mol): -1677.694884711
Atomization enthalpy at 298.15 K (kcal/mol): -1687.177800719
Atomization free energy at 298.15 K (kcal/mol): -1549.241282375