Molecule SMILES: CC(=O)C1=CC2CC1C2
Rotational constants A, B, C (GHz): 3.53688, 1.21345, 1.05445
Dipole moment mu (Debye): 3.2376
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1192.3344
Zero-point vibrational energy (Hartree): 0.159911
Internal energy at 0 K (Hartree): -385.883657
Internal energy at 298.15 K (Hartree): -385.875694
Enthalpy at 298.15 K (Hartree): -385.87475
Free energy at 298.15 K (Hartree): -385.916583
Heat capacity at 298.15 K (cal/mol K): 30.802
Atomization energy at 0 K (kcal/mol): -1908.9903095481
Atomization energy at 298.15 K (kcal/mol): -1920.880977589
Atomization enthalpy at 298.15 K (kcal/mol): -1931.549885607
Atomization free energy at 298.15 K (kcal/mol): -1780.396772705