Molecule SMILES: CN(C)c1cc(c[nH]1)N
Rotational constants A, B, C (GHz): 3.74661, 1.02751, 0.86402
Dipole moment mu (Debye): 1.428
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.1586
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1385.8418
Zero-point vibrational energy (Hartree): 0.171475
Internal energy at 0 K (Hartree): -399.34228
Internal energy at 298.15 K (Hartree): -399.332505
Enthalpy at 298.15 K (Hartree): -399.33156
Free energy at 298.15 K (Hartree): -399.376864
Heat capacity at 298.15 K (cal/mol K): 36.414
Atomization energy at 0 K (kcal/mol): -1886.9584685581
Atomization energy at 298.15 K (kcal/mol): -1898.5993880171
Atomization enthalpy at 298.15 K (kcal/mol): -1909.860664531
Atomization free energy at 298.15 K (kcal/mol): -1752.0515636661