Molecule SMILES: CC1=CC2(C)CC1C2=O
Rotational constants A, B, C (GHz): 2.57857, 1.49054, 1.26877
Dipole moment mu (Debye): 2.5132
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1105.0529
Zero-point vibrational energy (Hartree): 0.158142
Internal energy at 0 K (Hartree): -385.895912
Internal energy at 298.15 K (Hartree): -385.887276
Enthalpy at 298.15 K (Hartree): -385.886332
Free energy at 298.15 K (Hartree): -385.928839
Heat capacity at 298.15 K (cal/mol K): 33.007
Atomization energy at 0 K (kcal/mol): -1916.6804323431
Atomization energy at 298.15 K (kcal/mol): -1928.1487868271
Atomization enthalpy at 298.15 K (kcal/mol): -1938.817694845
Atomization free energy at 298.15 K (kcal/mol): -1788.0875230091