Molecule SMILES: Cc1c(cc(n1C)N)N
Rotational constants A, B, C (GHz): 2.40933, 1.52632, 0.95195
Dipole moment mu (Debye): 1.2672
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.1617
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1249.4479
Zero-point vibrational energy (Hartree): 0.171026
Internal energy at 0 K (Hartree): -399.358253
Internal energy at 298.15 K (Hartree): -399.347835
Enthalpy at 298.15 K (Hartree): -399.34689
Free energy at 298.15 K (Hartree): -399.393429
Heat capacity at 298.15 K (cal/mol K): 37.467
Atomization energy at 0 K (kcal/mol): -1896.981669815
Atomization energy at 298.15 K (kcal/mol): -1908.219100987
Atomization enthalpy at 298.15 K (kcal/mol): -1919.480377501
Atomization free energy at 298.15 K (kcal/mol): -1762.446250251