Molecule SMILES: CC(=O)C1=CCC2CC12
Rotational constants A, B, C (GHz): 3.21905, 1.26575, 0.98191
Dipole moment mu (Debye): 3.0773
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1223.7404
Zero-point vibrational energy (Hartree): 0.159272
Internal energy at 0 K (Hartree): -385.915021
Internal energy at 298.15 K (Hartree): -385.906694
Enthalpy at 298.15 K (Hartree): -385.90575
Free energy at 298.15 K (Hartree): -385.948276
Heat capacity at 298.15 K (cal/mol K): 31.806
Atomization energy at 0 K (kcal/mol): -1928.6715018241
Atomization energy at 298.15 K (kcal/mol): -1940.333756589
Atomization enthalpy at 298.15 K (kcal/mol): -1951.002664607
Atomization free energy at 298.15 K (kcal/mol): -1800.284415442