Molecule SMILES: c1c(nnc(n1)C=O)O
Rotational constants A, B, C (GHz): 5.4556, 1.07805, 0.90017
Dipole moment mu (Debye): 4.4056
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0908
HOMO-LUMO gap (Hartree): 0.1651
Electronic spatial extent r2 (Bohr^2): 1164.8525
Zero-point vibrational energy (Hartree): 0.077833
Internal energy at 0 K (Hartree): -468.822471
Internal energy at 298.15 K (Hartree): -468.8154
Enthalpy at 298.15 K (Hartree): -468.814456
Free energy at 298.15 K (Hartree): -468.85447
Heat capacity at 298.15 K (cal/mol K): 25.573
Atomization energy at 0 K (kcal/mol): -1288.7924169071
Atomization energy at 298.15 K (kcal/mol): -1295.0204437321
Atomization enthalpy at 298.15 K (kcal/mol): -1301.538379715
Atomization free energy at 298.15 K (kcal/mol): -1205.235200994