Molecule SMILES: Cc1c(nc[nH]1)N(C)C
Rotational constants A, B, C (GHz): 2.52618, 1.36885, 1.08604
Dipole moment mu (Debye): 3.084
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1214.7638
Zero-point vibrational energy (Hartree): 0.171374
Internal energy at 0 K (Hartree): -399.361772
Internal energy at 298.15 K (Hartree): -399.352251
Enthalpy at 298.15 K (Hartree): -399.351307
Free energy at 298.15 K (Hartree): -399.396579
Heat capacity at 298.15 K (cal/mol K): 34.681
Atomization energy at 0 K (kcal/mol): -1899.189873986
Atomization energy at 298.15 K (kcal/mol): -1910.9901807311
Atomization enthalpy at 298.15 K (kcal/mol): -1922.252084754
Atomization free energy at 298.15 K (kcal/mol): -1764.422903601