Molecule SMILES: c1c(nnc(n1)O)CO
Rotational constants A, B, C (GHz): 5.09354, 1.04246, 0.87005
Dipole moment mu (Debye): 3.5486
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0697
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 1235.2826
Zero-point vibrational energy (Hartree): 0.101517
Internal energy at 0 K (Hartree): -470.014761
Internal energy at 298.15 K (Hartree): -470.006897
Enthalpy at 298.15 K (Hartree): -470.005953
Free energy at 298.15 K (Hartree): -470.048192
Heat capacity at 298.15 K (cal/mol K): 28.266
Atomization energy at 0 K (kcal/mol): -1409.1135026031
Atomization energy at 298.15 K (kcal/mol): -1416.621020279
Atomization enthalpy at 298.15 K (kcal/mol): -1424.324948272
Atomization free energy at 298.15 K (kcal/mol): -1313.083917806