Molecule SMILES: Cc1c(c(ncn1)C)N
Rotational constants A, B, C (GHz): 2.41453, 1.78173, 1.03943
Dipole moment mu (Debye): 3.8163
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1139.0538
Zero-point vibrational energy (Hartree): 0.148764
Internal energy at 0 K (Hartree): -398.201788
Internal energy at 298.15 K (Hartree): -398.193128
Enthalpy at 298.15 K (Hartree): -398.192183
Free energy at 298.15 K (Hartree): -398.234633
Heat capacity at 298.15 K (cal/mol K): 32.891
Atomization energy at 0 K (kcal/mol): -1799.141094044
Atomization energy at 298.15 K (kcal/mol): -1809.70458055
Atomization enthalpy at 298.15 K (kcal/mol): -1819.779865054
Atomization free energy at 298.15 K (kcal/mol): -1676.513912773