Molecule SMILES: O=CC12NC1CC1NC21
Rotational constants A, B, C (GHz): 3.56681, 1.38218, 1.21187
Dipole moment mu (Debye): 3.5834
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1038.5843
Zero-point vibrational energy (Hartree): 0.137652
Internal energy at 0 K (Hartree): -417.967664
Internal energy at 298.15 K (Hartree): -417.960457
Enthalpy at 298.15 K (Hartree): -417.959513
Free energy at 298.15 K (Hartree): -417.999189
Heat capacity at 298.15 K (cal/mol K): 28.489
Atomization energy at 0 K (kcal/mol): -1664.4971154231
Atomization energy at 298.15 K (kcal/mol): -1675.083819762
Atomization enthalpy at 298.15 K (kcal/mol): -1684.56673577
Atomization free energy at 298.15 K (kcal/mol): -1547.7791864051