Molecule SMILES: Cc1c(c(n[nH]1)C)NC
Rotational constants A, B, C (GHz): 1.88985, 1.78294, 0.98494
Dipole moment mu (Debye): 1.6349
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1247.4499
Zero-point vibrational energy (Hartree): 0.17114
Internal energy at 0 K (Hartree): -399.353237
Internal energy at 298.15 K (Hartree): -399.343151
Enthalpy at 298.15 K (Hartree): -399.342207
Free energy at 298.15 K (Hartree): -399.388788
Heat capacity at 298.15 K (cal/mol K): 35.711
Atomization energy at 0 K (kcal/mol): -1893.834084671
Atomization energy at 298.15 K (kcal/mol): -1905.279848831
Atomization enthalpy at 298.15 K (kcal/mol): -1916.541752854
Atomization free energy at 298.15 K (kcal/mol): -1759.533980982