Molecule SMILES: Cn1ncc(=O)c(n1)O
Rotational constants A, B, C (GHz): 3.15864, 1.47974, 1.01412
Dipole moment mu (Debye): 5.0952
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 1092.5447
Zero-point vibrational energy (Hartree): 0.101602
Internal energy at 0 K (Hartree): -470.006044
Internal energy at 298.15 K (Hartree): -469.998226
Enthalpy at 298.15 K (Hartree): -469.997282
Free energy at 298.15 K (Hartree): -470.038993
Heat capacity at 298.15 K (cal/mol K): 28.371
Atomization energy at 0 K (kcal/mol): -1403.64350665
Atomization energy at 298.15 K (kcal/mol): -1411.17988974
Atomization enthalpy at 298.15 K (kcal/mol): -1418.883817733
Atomization free energy at 298.15 K (kcal/mol): -1307.311462515