Molecule SMILES: Cc1c(nnn1C=O)O
Rotational constants A, B, C (GHz): 3.34048, 1.31359, 0.94843
Dipole moment mu (Debye): 4.566
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0697
HOMO-LUMO gap (Hartree): 0.1719
Electronic spatial extent r2 (Bohr^2): 1142.6459
Zero-point vibrational energy (Hartree): 0.100249
Internal energy at 0 K (Hartree): -470.017979
Internal energy at 298.15 K (Hartree): -470.009775
Enthalpy at 298.15 K (Hartree): -470.008831
Free energy at 298.15 K (Hartree): -470.050893
Heat capacity at 298.15 K (cal/mol K): 29.201
Atomization energy at 0 K (kcal/mol): -1411.132826565
Atomization energy at 298.15 K (kcal/mol): -1418.426991181
Atomization enthalpy at 298.15 K (kcal/mol): -1426.130919174
Atomization free energy at 298.15 K (kcal/mol): -1314.778819615