Molecule SMILES: Cn1c(nc(n1)O)C=O
Rotational constants A, B, C (GHz): 2.57598, 1.44022, 0.92918
Dipole moment mu (Debye): 3.0928
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0767
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 1166.8569
Zero-point vibrational energy (Hartree): 0.101183
Internal energy at 0 K (Hartree): -470.036863
Internal energy at 298.15 K (Hartree): -470.028572
Enthalpy at 298.15 K (Hartree): -470.027628
Free energy at 298.15 K (Hartree): -470.071242
Heat capacity at 298.15 K (cal/mol K): 28.675
Atomization energy at 0 K (kcal/mol): -1422.982706521
Atomization energy at 298.15 K (kcal/mol): -1430.222277854
Atomization enthalpy at 298.15 K (kcal/mol): -1437.926205847
Atomization free energy at 298.15 K (kcal/mol): -1327.548000256