Molecule SMILES: Cc1c(nn(c1N)C)N
Rotational constants A, B, C (GHz): 2.36709, 1.59493, 0.96847
Dipole moment mu (Debye): 2.9608
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.1853
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1221.6516
Zero-point vibrational energy (Hartree): 0.159923
Internal energy at 0 K (Hartree): -415.412611
Internal energy at 298.15 K (Hartree): -415.402525
Enthalpy at 298.15 K (Hartree): -415.401581
Free energy at 298.15 K (Hartree): -415.447385
Heat capacity at 298.15 K (cal/mol K): 36.181
Atomization energy at 0 K (kcal/mol): -1782.487632693
Atomization energy at 298.15 K (kcal/mol): -1793.0442166
Atomization enthalpy at 298.15 K (kcal/mol): -1803.713124618
Atomization free energy at 298.15 K (kcal/mol): -1654.077328478