Molecule SMILES: CCn1cc(c(c1)N)N
Rotational constants A, B, C (GHz): 3.24952, 1.0564, 0.86439
Dipole moment mu (Debye): 1.2535
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.1666
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1397.0816
Zero-point vibrational energy (Hartree): 0.171882
Internal energy at 0 K (Hartree): -399.35308
Internal energy at 298.15 K (Hartree): -399.343093
Enthalpy at 298.15 K (Hartree): -399.342149
Free energy at 298.15 K (Hartree): -399.388608
Heat capacity at 298.15 K (cal/mol K): 36.626
Atomization energy at 0 K (kcal/mol): -1893.735565758
Atomization energy at 298.15 K (kcal/mol): -1905.2434533091
Atomization enthalpy at 298.15 K (kcal/mol): -1916.505357332
Atomization free energy at 298.15 K (kcal/mol): -1759.421029362