Molecule SMILES: CC12CCC1(CO)CC2
Rotational constants A, B, C (GHz): 2.36059, 1.29323, 1.2817
Dipole moment mu (Debye): 1.4014
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1194.1746
Zero-point vibrational energy (Hartree): 0.205037
Internal energy at 0 K (Hartree): -388.267902
Internal energy at 298.15 K (Hartree): -388.258236
Enthalpy at 298.15 K (Hartree): -388.257292
Free energy at 298.15 K (Hartree): -388.303026
Heat capacity at 298.15 K (cal/mol K): 36.695
Atomization energy at 0 K (kcal/mol): -2149.4222654251
Atomization energy at 298.15 K (kcal/mol): -2163.7984966151
Atomization enthalpy at 298.15 K (kcal/mol): -2176.839388653
Atomization free energy at 298.15 K (kcal/mol): -1995.4660698201