Molecule SMILES: CC(=O)C1(C)CC=CC1
Rotational constants A, B, C (GHz): 2.70577, 1.28556, 1.17595
Dipole moment mu (Debye): 2.489
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1180.627
Zero-point vibrational energy (Hartree): 0.181128
Internal energy at 0 K (Hartree): -387.128244
Internal energy at 298.15 K (Hartree): -387.118771
Enthalpy at 298.15 K (Hartree): -387.117827
Free energy at 298.15 K (Hartree): -387.162885
Heat capacity at 298.15 K (cal/mol K): 35.416
Atomization energy at 0 K (kcal/mol): -2062.128233417
Atomization energy at 298.15 K (kcal/mol): -2074.848468356
Atomization enthalpy at 298.15 K (kcal/mol): -2086.703368384
Atomization free energy at 298.15 K (kcal/mol): -1921.239912737