Molecule SMILES: c1c(c([nH]c1N)N)CO
Rotational constants A, B, C (GHz): 3.30705, 1.11477, 0.86712
Dipole moment mu (Debye): 2.254
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.1643
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1313.4561
Zero-point vibrational energy (Hartree): 0.14921
Internal energy at 0 K (Hartree): -435.286038
Internal energy at 298.15 K (Hartree): -435.276547
Enthalpy at 298.15 K (Hartree): -435.275603
Free energy at 298.15 K (Hartree): -435.320312
Heat capacity at 298.15 K (cal/mol K): 35.199
Atomization energy at 0 K (kcal/mol): -1715.3328745311
Atomization energy at 298.15 K (kcal/mol): -1725.374273549
Atomization enthalpy at 298.15 K (kcal/mol): -1735.450185562
Atomization free energy at 298.15 K (kcal/mol): -1593.346379949