Molecule SMILES: Cn1cc(c(c1)N)N
Rotational constants A, B, C (GHz): 3.82716, 1.67568, 1.18036
Dipole moment mu (Debye): 1.1944
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.1672
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1009.1722
Zero-point vibrational energy (Hartree): 0.143522
Internal energy at 0 K (Hartree): -360.061805
Internal energy at 298.15 K (Hartree): -360.053093
Enthalpy at 298.15 K (Hartree): -360.052149
Free energy at 298.15 K (Hartree): -360.095061
Heat capacity at 298.15 K (cal/mol K): 31.7
Atomization energy at 0 K (kcal/mol): -1615.148552645
Atomization energy at 298.15 K (kcal/mol): -1624.79022843
Atomization enthalpy at 298.15 K (kcal/mol): -1634.273771947
Atomization free energy at 298.15 K (kcal/mol): -1501.906395978