Molecule SMILES: CN1C2C3NC2C13
Rotational constants A, B, C (GHz): 7.39616, 2.39056, 2.31828
Dipole moment mu (Debye): 1.4135
Isotropic polarizability alpha (Bohr^3): 60.86
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 624.8847
Zero-point vibrational energy (Hartree): 0.126111
Internal energy at 0 K (Hartree): -304.567859
Internal energy at 298.15 K (Hartree): -304.56226
Enthalpy at 298.15 K (Hartree): -304.561316
Free energy at 298.15 K (Hartree): -304.59684
Heat capacity at 298.15 K (cal/mol K): 22.289
Atomization energy at 0 K (kcal/mol): -1357.987834337
Atomization energy at 298.15 K (kcal/mol): -1367.805840151
Atomization enthalpy at 298.15 K (kcal/mol): -1376.104019167
Atomization free energy at 298.15 K (kcal/mol): -1258.183782905