Molecule SMILES: Cc1nccc(n1)C=O
Rotational constants A, B, C (GHz): 3.03608, 1.34145, 0.93574
Dipole moment mu (Debye): 3.1967
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.089
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 1187.4405
Zero-point vibrational energy (Hartree): 0.112809
Internal energy at 0 K (Hartree): -416.874593
Internal energy at 298.15 K (Hartree): -416.86658
Enthalpy at 298.15 K (Hartree): -416.865636
Free energy at 298.15 K (Hartree): -416.908157
Heat capacity at 298.15 K (cal/mol K): 28.275
Atomization energy at 0 K (kcal/mol): -1606.436845198
Atomization energy at 298.15 K (kcal/mol): -1614.740671795
Atomization enthalpy at 298.15 K (kcal/mol): -1623.037595793
Atomization free energy at 298.15 K (kcal/mol): -1504.369368803