Molecule SMILES: Cc1c(nccn1)C
Rotational constants A, B, C (GHz): 3.19933, 2.34578, 1.37642
Dipole moment mu (Debye): 0.8383
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 884.6908
Zero-point vibrational energy (Hartree): 0.13163
Internal energy at 0 K (Hartree): -342.84953
Internal energy at 298.15 K (Hartree): -342.842185
Enthalpy at 298.15 K (Hartree): -342.84124
Free energy at 298.15 K (Hartree): -342.881018
Heat capacity at 298.15 K (cal/mol K): 27.219
Atomization energy at 0 K (kcal/mol): -1630.890870928
Atomization energy at 298.15 K (kcal/mol): -1640.502426281
Atomization enthalpy at 298.15 K (kcal/mol): -1649.392346284
Atomization free energy at 298.15 K (kcal/mol): -1523.532866154