Molecule SMILES: Cc1cnn(c1N)C
Rotational constants A, B, C (GHz): 3.4253, 1.99916, 1.28665
Dipole moment mu (Debye): 3.174
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.1997
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 948.0914
Zero-point vibrational energy (Hartree): 0.143204
Internal energy at 0 K (Hartree): -360.06761
Internal energy at 298.15 K (Hartree): -360.059041
Enthalpy at 298.15 K (Hartree): -360.058097
Free energy at 298.15 K (Hartree): -360.10065
Heat capacity at 298.15 K (cal/mol K): 30.4
Atomization energy at 0 K (kcal/mol): -1618.79124239
Atomization energy at 298.15 K (kcal/mol): -1628.522651962
Atomization enthalpy at 298.15 K (kcal/mol): -1638.006195479
Atomization free energy at 298.15 K (kcal/mol): -1505.413543779