Molecule SMILES: Cc1cc(n[nH]1)CC=O
Rotational constants A, B, C (GHz): 4.21701, 0.87007, 0.7694
Dipole moment mu (Debye): 4.4372
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1466.0838
Zero-point vibrational energy (Hartree): 0.135683
Internal energy at 0 K (Hartree): -418.04903
Internal energy at 298.15 K (Hartree): -418.039972
Enthalpy at 298.15 K (Hartree): -418.039028
Free energy at 298.15 K (Hartree): -418.084935
Heat capacity at 298.15 K (cal/mol K): 31.341
Atomization energy at 0 K (kcal/mol): -1715.5550127171
Atomization energy at 298.15 K (kcal/mol): -1724.9801978971
Atomization enthalpy at 298.15 K (kcal/mol): -1734.463113905
Atomization free energy at 298.15 K (kcal/mol): -1601.585573119