Molecule SMILES: c1c(c(c([nH]1)CO)N)N
Rotational constants A, B, C (GHz): 3.08305, 1.16987, 0.89248
Dipole moment mu (Debye): 1.4766
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.1761
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1286.3223
Zero-point vibrational energy (Hartree): 0.14885
Internal energy at 0 K (Hartree): -435.282002
Internal energy at 298.15 K (Hartree): -435.272223
Enthalpy at 298.15 K (Hartree): -435.271279
Free energy at 298.15 K (Hartree): -435.317157
Heat capacity at 298.15 K (cal/mol K): 35.634
Atomization energy at 0 K (kcal/mol): -1712.800248207
Atomization energy at 298.15 K (kcal/mol): -1722.660924633
Atomization enthalpy at 298.15 K (kcal/mol): -1732.736836646
Atomization free energy at 298.15 K (kcal/mol): -1591.366589054