Molecule SMILES: Cc1cnc([nH]c1=O)O
Rotational constants A, B, C (GHz): 3.23363, 1.39899, 0.98239
Dipole moment mu (Debye): 2.7146
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1132.6715
Zero-point vibrational energy (Hartree): 0.114472
Internal energy at 0 K (Hartree): -454.040519
Internal energy at 298.15 K (Hartree): -454.032751
Enthalpy at 298.15 K (Hartree): -454.031807
Free energy at 298.15 K (Hartree): -454.072816
Heat capacity at 298.15 K (cal/mol K): 29.189
Atomization energy at 0 K (kcal/mol): -1573.8810507691
Atomization energy at 298.15 K (kcal/mol): -1582.3379895621
Atomization enthalpy at 298.15 K (kcal/mol): -1590.63491356
Atomization free energy at 298.15 K (kcal/mol): -1470.762496799