Molecule SMILES: Cc1cc(n(n1)C)C=O
Rotational constants A, B, C (GHz): 2.64681, 1.31995, 0.89057
Dipole moment mu (Debye): 2.3751
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1276.5263
Zero-point vibrational energy (Hartree): 0.135572
Internal energy at 0 K (Hartree): -418.049958
Internal energy at 298.15 K (Hartree): -418.040883
Enthalpy at 298.15 K (Hartree): -418.039939
Free energy at 298.15 K (Hartree): -418.084512
Heat capacity at 298.15 K (cal/mol K): 31.54
Atomization energy at 0 K (kcal/mol): -1716.137341069
Atomization energy at 298.15 K (kcal/mol): -1725.551858596
Atomization enthalpy at 298.15 K (kcal/mol): -1735.034774604
Atomization free energy at 298.15 K (kcal/mol): -1601.320136812