Molecule SMILES: Cc1nccc(=O)n1C
Rotational constants A, B, C (GHz): 2.38533, 1.90529, 1.07346
Dipole moment mu (Debye): 2.8619
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1085.2675
Zero-point vibrational energy (Hartree): 0.137185
Internal energy at 0 K (Hartree): -418.088039
Internal energy at 298.15 K (Hartree): -418.07976
Enthalpy at 298.15 K (Hartree): -418.078816
Free energy at 298.15 K (Hartree): -418.121174
Heat capacity at 298.15 K (cal/mol K): 30.554
Atomization energy at 0 K (kcal/mol): -1740.033511298
Atomization energy at 298.15 K (kcal/mol): -1749.947525989
Atomization enthalpy at 298.15 K (kcal/mol): -1759.430441997
Atomization free energy at 298.15 K (kcal/mol): -1624.32587177