Molecule SMILES: Cc1nc(n(n1)C=O)O
Rotational constants A, B, C (GHz): 2.63481, 1.46727, 0.94798
Dipole moment mu (Debye): 3.9703
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1159.9612
Zero-point vibrational energy (Hartree): 0.101126
Internal energy at 0 K (Hartree): -470.057119
Internal energy at 298.15 K (Hartree): -470.049067
Enthalpy at 298.15 K (Hartree): -470.048123
Free energy at 298.15 K (Hartree): -470.089985
Heat capacity at 298.15 K (cal/mol K): 28.764
Atomization energy at 0 K (kcal/mol): -1435.693528825
Atomization energy at 298.15 K (kcal/mol): -1443.083074809
Atomization enthalpy at 298.15 K (kcal/mol): -1450.787002802
Atomization free energy at 298.15 K (kcal/mol): -1339.309401443