Molecule SMILES: CC(O)C1=CC2CC2C1
Rotational constants A, B, C (GHz): 3.6177, 1.02415, 1.00176
Dipole moment mu (Debye): 1.3565
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1314.5977
Zero-point vibrational energy (Hartree): 0.182696
Internal energy at 0 K (Hartree): -387.089821
Internal energy at 298.15 K (Hartree): -387.080947
Enthalpy at 298.15 K (Hartree): -387.080003
Free energy at 298.15 K (Hartree): -387.123535
Heat capacity at 298.15 K (cal/mol K): 34.418
Atomization energy at 0 K (kcal/mol): -2038.01745511
Atomization energy at 298.15 K (kcal/mol): -2051.11356794
Atomization enthalpy at 298.15 K (kcal/mol): -2062.968467968
Atomization free energy at 298.15 K (kcal/mol): -1896.547433587