Molecule SMILES: Cc1c(c(c(o1)C)N)N
Rotational constants A, B, C (GHz): 2.20076, 1.61792, 0.94674
Dipole moment mu (Debye): 0.9462
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.174
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1250.358
Zero-point vibrational energy (Hartree): 0.158657
Internal energy at 0 K (Hartree): -419.241352
Internal energy at 298.15 K (Hartree): -419.231201
Enthalpy at 298.15 K (Hartree): -419.230256
Free energy at 298.15 K (Hartree): -419.276147
Heat capacity at 298.15 K (cal/mol K): 36.62
Atomization energy at 0 K (kcal/mol): -1835.896178701
Atomization energy at 298.15 K (kcal/mol): -1846.412602032
Atomization enthalpy at 298.15 K (kcal/mol): -1857.080882541
Atomization free energy at 298.15 K (kcal/mol): -1707.859242341