Molecule SMILES: Cc1cnc(n1C=O)O
Rotational constants A, B, C (GHz): 2.48712, 1.7778, 1.04349
Dipole moment mu (Debye): 4.4201
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.1661
Electronic spatial extent r2 (Bohr^2): 1075.4234
Zero-point vibrational energy (Hartree): 0.113386
Internal energy at 0 K (Hartree): -454.013699
Internal energy at 298.15 K (Hartree): -454.005897
Enthalpy at 298.15 K (Hartree): -454.004953
Free energy at 298.15 K (Hartree): -454.045963
Heat capacity at 298.15 K (cal/mol K): 28.925
Atomization energy at 0 K (kcal/mol): -1557.051259389
Atomization energy at 298.15 K (kcal/mol): -1565.486862876
Atomization enthalpy at 298.15 K (kcal/mol): -1573.783786874
Atomization free energy at 298.15 K (kcal/mol): -1453.911997622