Molecule SMILES: Cc1cc(=O)[nH]nc1
Rotational constants A, B, C (GHz): 3.90945, 1.86008, 1.27029
Dipole moment mu (Debye): 3.6041
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 905.5127
Zero-point vibrational energy (Hartree): 0.109107
Internal energy at 0 K (Hartree): -378.770489
Internal energy at 298.15 K (Hartree): -378.763636
Enthalpy at 298.15 K (Hartree): -378.762692
Free energy at 298.15 K (Hartree): -378.801639
Heat capacity at 298.15 K (cal/mol K): 25.406
Atomization energy at 0 K (kcal/mol): -1444.9586992101
Atomization energy at 298.15 K (kcal/mol): -1453.1012559941
Atomization enthalpy at 298.15 K (kcal/mol): -1460.805811496
Atomization free energy at 298.15 K (kcal/mol): -1350.5035344941