Molecule SMILES: CN1C2C3C4NC4C2C13
Rotational constants A, B, C (GHz): 4.72774, 1.36282, 1.29827
Dipole moment mu (Debye): 2.1433
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1029.0397
Zero-point vibrational energy (Hartree): 0.161628
Internal energy at 0 K (Hartree): -381.960606
Internal energy at 298.15 K (Hartree): -381.953846
Enthalpy at 298.15 K (Hartree): -381.952901
Free energy at 298.15 K (Hartree): -381.991334
Heat capacity at 298.15 K (cal/mol K): 28.551
Atomization energy at 0 K (kcal/mol): -1796.40138975
Atomization energy at 298.15 K (kcal/mol): -1809.046323609
Atomization enthalpy at 298.15 K (kcal/mol): -1819.714604118
Atomization free energy at 298.15 K (kcal/mol): -1666.068397959