Molecule SMILES: O=C1CC2NC3CNC123
Rotational constants A, B, C (GHz): 2.83214, 1.74073, 1.26441
Dipole moment mu (Debye): 4.2313
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 991.2391
Zero-point vibrational energy (Hartree): 0.137451
Internal energy at 0 K (Hartree): -417.94929
Internal energy at 298.15 K (Hartree): -417.942098
Enthalpy at 298.15 K (Hartree): -417.941154
Free energy at 298.15 K (Hartree): -417.980924
Heat capacity at 298.15 K (cal/mol K): 28.569
Atomization energy at 0 K (kcal/mol): -1652.9672650571
Atomization energy at 298.15 K (kcal/mol): -1663.563382031
Atomization enthalpy at 298.15 K (kcal/mol): -1673.046298039
Atomization free energy at 298.15 K (kcal/mol): -1536.31773452