Molecule SMILES: CC12NC3C1NC23
Rotational constants A, B, C (GHz): 4.36498, 3.39908, 2.492
Dipole moment mu (Debye): 1.2949
Isotropic polarizability alpha (Bohr^3): 60.96
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 594.1535
Zero-point vibrational energy (Hartree): 0.126476
Internal energy at 0 K (Hartree): -304.583737
Internal energy at 298.15 K (Hartree): -304.578036
Enthalpy at 298.15 K (Hartree): -304.577091
Free energy at 298.15 K (Hartree): -304.612815
Heat capacity at 298.15 K (cal/mol K): 22.736
Atomization energy at 0 K (kcal/mol): -1367.951422239
Atomization energy at 298.15 K (kcal/mol): -1377.705422135
Atomization enthalpy at 298.15 K (kcal/mol): -1386.002973642
Atomization free energy at 298.15 K (kcal/mol): -1268.20823918