Molecule SMILES: O=C1C2CC11NCC1N2
Rotational constants A, B, C (GHz): 2.49203, 1.96739, 1.63805
Dipole moment mu (Debye): 2.9142
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 894.8721
Zero-point vibrational energy (Hartree): 0.138501
Internal energy at 0 K (Hartree): -417.920654
Internal energy at 298.15 K (Hartree): -417.91384
Enthalpy at 298.15 K (Hartree): -417.912896
Free energy at 298.15 K (Hartree): -417.951602
Heat capacity at 298.15 K (cal/mol K): 27.861
Atomization energy at 0 K (kcal/mol): -1634.9979173331
Atomization energy at 298.15 K (kcal/mol): -1645.8312327091
Atomization enthalpy at 298.15 K (kcal/mol): -1655.314148717
Atomization free energy at 298.15 K (kcal/mol): -1517.9179156221