Molecule SMILES: O=C1CNCC2NC2C1
Rotational constants A, B, C (GHz): 2.48738, 1.5957, 1.10169
Dipole moment mu (Debye): 2.3319
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1107.4379
Zero-point vibrational energy (Hartree): 0.162372
Internal energy at 0 K (Hartree): -419.191774
Internal energy at 298.15 K (Hartree): -419.183938
Enthalpy at 298.15 K (Hartree): -419.182994
Free energy at 298.15 K (Hartree): -419.224242
Heat capacity at 298.15 K (cal/mol K): 30.696
Atomization energy at 0 K (kcal/mol): -1804.7855374991
Atomization energy at 298.15 K (kcal/mol): -1816.754644165
Atomization enthalpy at 298.15 K (kcal/mol): -1827.423552183
Atomization free energy at 298.15 K (kcal/mol): -1675.2883876961