Molecule SMILES: CCn1cc(c(n1)N)N
Rotational constants A, B, C (GHz): 3.24825, 1.10383, 0.89025
Dipole moment mu (Debye): 1.8171
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.1773
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1349.0782
Zero-point vibrational energy (Hartree): 0.160824
Internal energy at 0 K (Hartree): -415.405835
Internal energy at 298.15 K (Hartree): -415.396184
Enthalpy at 298.15 K (Hartree): -415.39524
Free energy at 298.15 K (Hartree): -415.440975
Heat capacity at 298.15 K (cal/mol K): 35.08
Atomization energy at 0 K (kcal/mol): -1778.235631709
Atomization energy at 298.15 K (kcal/mol): -1789.065182031
Atomization enthalpy at 298.15 K (kcal/mol): -1799.734090049
Atomization free energy at 298.15 K (kcal/mol): -1650.054995788