Molecule SMILES: CN1C2C3NC2C13C
Rotational constants A, B, C (GHz): 3.38695, 2.28548, 1.72852
Dipole moment mu (Debye): 1.1188
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 821.8357
Zero-point vibrational energy (Hartree): 0.153681
Internal energy at 0 K (Hartree): -343.867575
Internal energy at 298.15 K (Hartree): -343.860354
Enthalpy at 298.15 K (Hartree): -343.85941
Free energy at 298.15 K (Hartree): -343.898427
Heat capacity at 298.15 K (cal/mol K): 28.54
Atomization energy at 0 K (kcal/mol): -1641.871650919
Atomization energy at 298.15 K (kcal/mol): -1653.338122876
Atomization enthalpy at 298.15 K (kcal/mol): -1663.414662398
Atomization free energy at 298.15 K (kcal/mol): -1520.743588649