Molecule SMILES: CC1(C(=O)CC12CC2)C
Rotational constants A, B, C (GHz): 2.3642, 1.45723, 1.2401
Dipole moment mu (Debye): 2.6023
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1141.7092
Zero-point vibrational energy (Hartree): 0.17995
Internal energy at 0 K (Hartree): -387.0937
Internal energy at 298.15 K (Hartree): -387.084146
Enthalpy at 298.15 K (Hartree): -387.083201
Free energy at 298.15 K (Hartree): -387.128096
Heat capacity at 298.15 K (cal/mol K): 36.297
Atomization energy at 0 K (kcal/mol): -2040.4515625211
Atomization energy at 298.15 K (kcal/mol): -2053.120969231
Atomization enthalpy at 298.15 K (kcal/mol): -2064.97524175
Atomization free energy at 298.15 K (kcal/mol): -1899.4095021361