Molecule SMILES: c1c(nnc(n1)CO)O
Rotational constants A, B, C (GHz): 5.09536, 1.04805, 0.87814
Dipole moment mu (Debye): 2.8875
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0827
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 1226.4617
Zero-point vibrational energy (Hartree): 0.101542
Internal energy at 0 K (Hartree): -470.015474
Internal energy at 298.15 K (Hartree): -470.007787
Enthalpy at 298.15 K (Hartree): -470.006843
Free energy at 298.15 K (Hartree): -470.048426
Heat capacity at 298.15 K (cal/mol K): 28.114
Atomization energy at 0 K (kcal/mol): -1409.56091652
Atomization energy at 298.15 K (kcal/mol): -1417.179503289
Atomization enthalpy at 298.15 K (kcal/mol): -1424.883431282
Atomization free energy at 298.15 K (kcal/mol): -1313.230754912