Molecule SMILES: Cc1c(c(on1)NC)N
Rotational constants A, B, C (GHz): 3.18513, 1.22436, 0.90137
Dipole moment mu (Debye): 4.533
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1295.4821
Zero-point vibrational energy (Hartree): 0.147038
Internal energy at 0 K (Hartree): -435.25746
Internal energy at 298.15 K (Hartree): -435.247604
Enthalpy at 298.15 K (Hartree): -435.24666
Free energy at 298.15 K (Hartree): -435.292406
Heat capacity at 298.15 K (cal/mol K): 34.836
Atomization energy at 0 K (kcal/mol): -1697.399922329
Atomization energy at 298.15 K (kcal/mol): -1707.2122805621
Atomization enthalpy at 298.15 K (kcal/mol): -1717.288192575
Atomization free energy at 298.15 K (kcal/mol): -1575.835113795