Molecule SMILES: C1CNc2c1nn[nH]2
Rotational constants A, B, C (GHz): 4.91822, 2.09046, 1.50277
Dipole moment mu (Debye): 5.2269
Isotropic polarizability alpha (Bohr^3): 63.41
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 785.5654
Zero-point vibrational energy (Hartree): 0.111586
Internal energy at 0 K (Hartree): -374.885692
Internal energy at 298.15 K (Hartree): -374.879689
Enthalpy at 298.15 K (Hartree): -374.878745
Free energy at 298.15 K (Hartree): -374.915759
Heat capacity at 298.15 K (cal/mol K): 23.14
Atomization energy at 0 K (kcal/mol): -1356.374508698
Atomization energy at 298.15 K (kcal/mol): -1365.049820623
Atomization enthalpy at 298.15 K (kcal/mol): -1372.754376125
Atomization free energy at 298.15 K (kcal/mol): -1260.879561569