Molecule SMILES: Cc1c(c(c([nH]1)C)N)N
Rotational constants A, B, C (GHz): 2.24597, 1.54624, 0.93171
Dipole moment mu (Debye): 2.0239
Isotropic polarizability alpha (Bohr^3): 85.87
HOMO energy (Hartree): -0.1603
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1280.7991
Zero-point vibrational energy (Hartree): 0.170687
Internal energy at 0 K (Hartree): -399.366296
Internal energy at 298.15 K (Hartree): -399.355568
Enthalpy at 298.15 K (Hartree): -399.354624
Free energy at 298.15 K (Hartree): -399.401812
Heat capacity at 298.15 K (cal/mol K): 38.355
Atomization energy at 0 K (kcal/mol): -1902.028724702
Atomization energy at 298.15 K (kcal/mol): -1913.071628084
Atomization enthalpy at 298.15 K (kcal/mol): -1924.333532107
Atomization free energy at 298.15 K (kcal/mol): -1767.706658198