Molecule SMILES: CC(=O)C1=CC2CC2C1
Rotational constants A, B, C (GHz): 3.7927, 1.12072, 0.93889
Dipole moment mu (Debye): 3.2491
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1272.7975
Zero-point vibrational energy (Hartree): 0.159322
Internal energy at 0 K (Hartree): -385.915655
Internal energy at 298.15 K (Hartree): -385.907313
Enthalpy at 298.15 K (Hartree): -385.906369
Free energy at 298.15 K (Hartree): -385.948959
Heat capacity at 298.15 K (cal/mol K): 31.81
Atomization energy at 0 K (kcal/mol): -1929.0693425301
Atomization energy at 298.15 K (kcal/mol): -1940.72218466
Atomization enthalpy at 298.15 K (kcal/mol): -1951.391092678
Atomization free energy at 298.15 K (kcal/mol): -1800.713004089