Molecule SMILES: Cc1nc(cc(=O)o1)O
Rotational constants A, B, C (GHz): 2.0285, 1.8872, 0.98359
Dipole moment mu (Debye): 4.2801
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1118.123
Zero-point vibrational energy (Hartree): 0.10084
Internal energy at 0 K (Hartree): -473.910668
Internal energy at 298.15 K (Hartree): -473.902886
Enthalpy at 298.15 K (Hartree): -473.901942
Free energy at 298.15 K (Hartree): -473.943209
Heat capacity at 298.15 K (cal/mol K): 28.735
Atomization energy at 0 K (kcal/mol): -1504.6693181051
Atomization energy at 298.15 K (kcal/mol): -1512.228919028
Atomization enthalpy at 298.15 K (kcal/mol): -1519.932847021
Atomization free energy at 298.15 K (kcal/mol): -1408.441440464