Molecule SMILES: CCN(C)c1nc[nH]n1
Rotational constants A, B, C (GHz): 3.13606, 1.25889, 0.97771
Dipole moment mu (Debye): 1.4899
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.1902
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1238.4751
Zero-point vibrational energy (Hartree): 0.160871
Internal energy at 0 K (Hartree): -415.41142
Internal energy at 298.15 K (Hartree): -415.402235
Enthalpy at 298.15 K (Hartree): -415.401291
Free energy at 298.15 K (Hartree): -415.445914
Heat capacity at 298.15 K (cal/mol K): 32.842
Atomization energy at 0 K (kcal/mol): -1781.740269474
Atomization energy at 298.15 K (kcal/mol): -1792.86223899
Atomization enthalpy at 298.15 K (kcal/mol): -1803.531147008
Atomization free energy at 298.15 K (kcal/mol): -1653.1542627391