Molecule SMILES: Cc1cc(=O)onc1C
Rotational constants A, B, C (GHz): 2.9998, 1.40317, 0.96745
Dipole moment mu (Debye): 6.0863
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0759
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1174.6467
Zero-point vibrational energy (Hartree): 0.123023
Internal energy at 0 K (Hartree): -437.90945
Internal energy at 298.15 K (Hartree): -437.901143
Enthalpy at 298.15 K (Hartree): -437.900198
Free energy at 298.15 K (Hartree): -437.942298
Heat capacity at 298.15 K (cal/mol K): 30.867
Atomization energy at 0 K (kcal/mol): -1640.2382449921
Atomization energy at 298.15 K (kcal/mol): -1649.246136687
Atomization enthalpy at 298.15 K (kcal/mol): -1658.1354291811
Atomization free energy at 298.15 K (kcal/mol): -1531.088074514