Molecule SMILES: CC(O)C1=CC=CC=C1
Rotational constants A, B, C (GHz): 3.45105, 1.16271, 0.91859
Dipole moment mu (Debye): 1.3711
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1281.8881
Zero-point vibrational energy (Hartree): 0.160836
Internal energy at 0 K (Hartree): -385.959275
Internal energy at 298.15 K (Hartree): -385.950902
Enthalpy at 298.15 K (Hartree): -385.949958
Free energy at 298.15 K (Hartree): -385.992855
Heat capacity at 298.15 K (cal/mol K): 32.268
Atomization energy at 0 K (kcal/mol): -1956.44128511
Atomization energy at 298.15 K (kcal/mol): -1968.074674461
Atomization enthalpy at 298.15 K (kcal/mol): -1978.743582479
Atomization free energy at 298.15 K (kcal/mol): -1828.258139153