Molecule SMILES: CC1C(=O)C2C3CC12C3
Rotational constants A, B, C (GHz): 2.80477, 1.58758, 1.26558
Dipole moment mu (Debye): 2.6971
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1053.5221
Zero-point vibrational energy (Hartree): 0.158951
Internal energy at 0 K (Hartree): -385.796144
Internal energy at 298.15 K (Hartree): -385.788384
Enthalpy at 298.15 K (Hartree): -385.78744
Free energy at 298.15 K (Hartree): -385.828224
Heat capacity at 298.15 K (cal/mol K): 30.749
Atomization energy at 0 K (kcal/mol): -1854.0751144311
Atomization energy at 298.15 K (kcal/mol): -1866.093166799
Atomization enthalpy at 298.15 K (kcal/mol): -1876.762074817
Atomization free energy at 298.15 K (kcal/mol): -1724.950704974