Molecule SMILES: Cn1c(nc(n1)C=O)O
Rotational constants A, B, C (GHz): 3.7968, 1.15464, 0.89037
Dipole moment mu (Debye): 5.2505
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1216.4197
Zero-point vibrational energy (Hartree): 0.101297
Internal energy at 0 K (Hartree): -470.043734
Internal energy at 298.15 K (Hartree): -470.035443
Enthalpy at 298.15 K (Hartree): -470.034499
Free energy at 298.15 K (Hartree): -470.077608
Heat capacity at 298.15 K (cal/mol K): 28.693
Atomization energy at 0 K (kcal/mol): -1427.29432086
Atomization energy at 298.15 K (kcal/mol): -1434.533892193
Atomization enthalpy at 298.15 K (kcal/mol): -1442.237820186
Atomization free energy at 298.15 K (kcal/mol): -1331.54272255