Molecule SMILES: c1cc(c(c(c1)N)N)N
Rotational constants A, B, C (GHz): 2.30169, 1.81748, 1.0221
Dipole moment mu (Debye): 1.2139
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.1807
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1134.7313
Zero-point vibrational energy (Hartree): 0.151594
Internal energy at 0 K (Hartree): -398.195671
Internal energy at 298.15 K (Hartree): -398.187425
Enthalpy at 298.15 K (Hartree): -398.18648
Free energy at 298.15 K (Hartree): -398.227695
Heat capacity at 298.15 K (cal/mol K): 33.402
Atomization energy at 0 K (kcal/mol): -1795.302621491
Atomization energy at 298.15 K (kcal/mol): -1806.1258967231
Atomization enthalpy at 298.15 K (kcal/mol): -1816.201181227
Atomization free energy at 298.15 K (kcal/mol): -1672.160255331