Molecule SMILES: Cc1ccn(c1NC)C
Rotational constants A, B, C (GHz): 1.90491, 1.82364, 1.00638
Dipole moment mu (Debye): 2.6137
Isotropic polarizability alpha (Bohr^3): 87.76
HOMO energy (Hartree): -0.1847
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1244.09
Zero-point vibrational energy (Hartree): 0.182356
Internal energy at 0 K (Hartree): -383.298553
Internal energy at 298.15 K (Hartree): -383.288389
Enthalpy at 298.15 K (Hartree): -383.287445
Free energy at 298.15 K (Hartree): -383.333812
Heat capacity at 298.15 K (cal/mol K): 36.483
Atomization energy at 0 K (kcal/mol): -2008.1235538591
Atomization energy at 298.15 K (kcal/mol): -2020.4095525701
Atomization enthalpy at 298.15 K (kcal/mol): -2032.264452598
Atomization free energy at 298.15 K (kcal/mol): -1867.2628435751