Molecule SMILES: Cn1ccc(nc1=O)O
Rotational constants A, B, C (GHz): 3.35622, 1.42851, 1.00828
Dipole moment mu (Debye): 4.3403
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1106.9527
Zero-point vibrational energy (Hartree): 0.114516
Internal energy at 0 K (Hartree): -454.030129
Internal energy at 298.15 K (Hartree): -454.02244
Enthalpy at 298.15 K (Hartree): -454.021496
Free energy at 298.15 K (Hartree): -454.06252
Heat capacity at 298.15 K (cal/mol K): 28.671
Atomization energy at 0 K (kcal/mol): -1567.361232259
Atomization energy at 298.15 K (kcal/mol): -1575.867744263
Atomization enthalpy at 298.15 K (kcal/mol): -1584.164668261
Atomization free energy at 298.15 K (kcal/mol): -1464.301664135