Molecule SMILES: Cc1cc(no1)CC=O
Rotational constants A, B, C (GHz): 4.36812, 0.86946, 0.77232
Dipole moment mu (Debye): 2.7379
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1445.4217
Zero-point vibrational energy (Hartree): 0.122584
Internal energy at 0 K (Hartree): -437.901595
Internal energy at 298.15 K (Hartree): -437.892806
Enthalpy at 298.15 K (Hartree): -437.891862
Free energy at 298.15 K (Hartree): -437.936855
Heat capacity at 298.15 K (cal/mol K): 30.294
Atomization energy at 0 K (kcal/mol): -1635.3091617971
Atomization energy at 298.15 K (kcal/mol): -1644.0145941541
Atomization enthalpy at 298.15 K (kcal/mol): -1652.9045141571
Atomization free energy at 298.15 K (kcal/mol): -1527.6725430271