Molecule SMILES: C1CC12CC(=O)C23CC3
Rotational constants A, B, C (GHz): 2.45137, 1.59903, 1.15185
Dipole moment mu (Debye): 2.8299
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1111.3561
Zero-point vibrational energy (Hartree): 0.158235
Internal energy at 0 K (Hartree): -385.872372
Internal energy at 298.15 K (Hartree): -385.864048
Enthalpy at 298.15 K (Hartree): -385.863103
Free energy at 298.15 K (Hartree): -385.905422
Heat capacity at 298.15 K (cal/mol K): 32.331
Atomization energy at 0 K (kcal/mol): -1901.908870483
Atomization energy at 298.15 K (kcal/mol): -1913.5730077751
Atomization enthalpy at 298.15 K (kcal/mol): -1924.241288284
Atomization free energy at 298.15 K (kcal/mol): -1773.393144756