Molecule SMILES: C1NC1C12NC1C1NC21
Rotational constants A, B, C (GHz): 4.38731, 1.19921, 1.11975
Dipole moment mu (Debye): 4.0486
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1122.466
Zero-point vibrational energy (Hartree): 0.149034
Internal energy at 0 K (Hartree): -397.981524
Internal energy at 298.15 K (Hartree): -397.974144
Enthalpy at 298.15 K (Hartree): -397.973199
Free energy at 298.15 K (Hartree): -398.013455
Heat capacity at 298.15 K (cal/mol K): 29.548
Atomization energy at 0 K (kcal/mol): -1660.923451668
Atomization energy at 298.15 K (kcal/mol): -1672.2901496941
Atomization enthalpy at 298.15 K (kcal/mol): -1682.365434198
Atomization free energy at 298.15 K (kcal/mol): -1537.722727171