Molecule SMILES: Cn1c(c(cn1)C=O)O
Rotational constants A, B, C (GHz): 3.4883, 1.23631, 0.91809
Dipole moment mu (Debye): 4.5621
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1196.762
Zero-point vibrational energy (Hartree): 0.11249
Internal energy at 0 K (Hartree): -453.978552
Internal energy at 298.15 K (Hartree): -453.969942
Enthalpy at 298.15 K (Hartree): -453.968998
Free energy at 298.15 K (Hartree): -454.012702
Heat capacity at 298.15 K (cal/mol K): 30.017
Atomization energy at 0 K (kcal/mol): -1534.996200566
Atomization energy at 298.15 K (kcal/mol): -1542.924776781
Atomization enthalpy at 298.15 K (kcal/mol): -1551.221700779
Atomization free energy at 298.15 K (kcal/mol): -1433.040420773