Molecule SMILES: Cc1c[nH]cc(c1=O)C
Rotational constants A, B, C (GHz): 2.34016, 1.75381, 1.01489
Dipole moment mu (Debye): 5.7944
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1161.2982
Zero-point vibrational energy (Hartree): 0.148622
Internal energy at 0 K (Hartree): -402.026151
Internal energy at 298.15 K (Hartree): -402.017412
Enthalpy at 298.15 K (Hartree): -402.016468
Free energy at 298.15 K (Hartree): -402.059343
Heat capacity at 298.15 K (cal/mol K): 32.692
Atomization energy at 0 K (kcal/mol): -1849.8024056501
Atomization energy at 298.15 K (kcal/mol): -1860.316946454
Atomization enthalpy at 298.15 K (kcal/mol): -1870.392858467
Atomization free energy at 298.15 K (kcal/mol): -1727.753160168