Molecule SMILES: CC1C=CC2CC(=O)C12
Rotational constants A, B, C (GHz): 2.24101, 1.94539, 1.22197
Dipole moment mu (Debye): 2.5729
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1052.1146
Zero-point vibrational energy (Hartree): 0.159685
Internal energy at 0 K (Hartree): -385.914499
Internal energy at 298.15 K (Hartree): -385.906545
Enthalpy at 298.15 K (Hartree): -385.905601
Free energy at 298.15 K (Hartree): -385.94716
Heat capacity at 298.15 K (cal/mol K): 31.05
Atomization energy at 0 K (kcal/mol): -1928.343942126
Atomization energy at 298.15 K (kcal/mol): -1940.2402577481
Atomization enthalpy at 298.15 K (kcal/mol): -1950.909165766
Atomization free energy at 298.15 K (kcal/mol): -1799.5841153981