Molecule SMILES: Cc1ccn(c1N)C
Rotational constants A, B, C (GHz): 3.33445, 1.97501, 1.26758
Dipole moment mu (Debye): 1.364
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.1845
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 973.8668
Zero-point vibrational energy (Hartree): 0.15417
Internal energy at 0 K (Hartree): -344.021026
Internal energy at 298.15 K (Hartree): -344.01209
Enthalpy at 298.15 K (Hartree): -344.011146
Free energy at 298.15 K (Hartree): -344.054826
Heat capacity at 298.15 K (cal/mol K): 31.846
Atomization energy at 0 K (kcal/mol): -1738.163534478
Atomization energy at 298.15 K (kcal/mol): -1748.5538285
Atomization enthalpy at 298.15 K (kcal/mol): -1758.630368022
Atomization free energy at 298.15 K (kcal/mol): -1618.88536874