Molecule SMILES: Cn1cc(nc1C=O)O
Rotational constants A, B, C (GHz): 2.50953, 1.41782, 0.91119
Dipole moment mu (Debye): 5.0662
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.1604
Electronic spatial extent r2 (Bohr^2): 1200.2813
Zero-point vibrational energy (Hartree): 0.112669
Internal energy at 0 K (Hartree): -453.990982
Internal energy at 298.15 K (Hartree): -453.982535
Enthalpy at 298.15 K (Hartree): -453.98159
Free energy at 298.15 K (Hartree): -454.025039
Heat capacity at 298.15 K (cal/mol K): 29.957
Atomization energy at 0 K (kcal/mol): -1542.796137436
Atomization energy at 298.15 K (kcal/mol): -1550.826997618
Atomization enthalpy at 298.15 K (kcal/mol): -1559.123294107
Atomization free energy at 298.15 K (kcal/mol): -1440.781999306