Molecule SMILES: CCNc1c[nH]nn1
Rotational constants A, B, C (GHz): 7.46798, 1.09671, 0.97249
Dipole moment mu (Debye): 4.1136
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1174.7414
Zero-point vibrational energy (Hartree): 0.13236
Internal energy at 0 K (Hartree): -376.097103
Internal energy at 298.15 K (Hartree): -376.089399
Enthalpy at 298.15 K (Hartree): -376.088455
Free energy at 298.15 K (Hartree): -376.129691
Heat capacity at 298.15 K (cal/mol K): 27.802
Atomization energy at 0 K (kcal/mol): -1488.694193983
Atomization energy at 298.15 K (kcal/mol): -1498.079218587
Atomization enthalpy at 298.15 K (kcal/mol): -1506.969766099
Atomization free energy at 298.15 K (kcal/mol): -1381.410235271