Molecule SMILES: Cc1c(c(c(o1)O)N)N
Rotational constants A, B, C (GHz): 2.22079, 1.64202, 0.95487
Dipole moment mu (Debye): 0.9074
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.1675
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1195.286
Zero-point vibrational energy (Hartree): 0.135264
Internal energy at 0 K (Hartree): -455.164564
Internal energy at 298.15 K (Hartree): -455.154684
Enthalpy at 298.15 K (Hartree): -455.15374
Free energy at 298.15 K (Hartree): -455.199003
Heat capacity at 298.15 K (cal/mol K): 35.49
Atomization energy at 0 K (kcal/mol): -1651.37778476
Atomization energy at 298.15 K (kcal/mol): -1660.286530033
Atomization enthalpy at 298.15 K (kcal/mol): -1669.7694460411
Atomization free energy at 298.15 K (kcal/mol): -1536.232393296