Molecule SMILES: CC(=O)CC1(CCC1)C
Rotational constants A, B, C (GHz): 2.83065, 1.02584, 0.98082
Dipole moment mu (Debye): 2.4154
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1389.6201
Zero-point vibrational energy (Hartree): 0.203287
Internal energy at 0 K (Hartree): -388.310812
Internal energy at 298.15 K (Hartree): -388.300528
Enthalpy at 298.15 K (Hartree): -388.299584
Free energy at 298.15 K (Hartree): -388.346587
Heat capacity at 298.15 K (cal/mol K): 37.996
Atomization energy at 0 K (kcal/mol): -2176.348676615
Atomization energy at 298.15 K (kcal/mol): -2190.337107243
Atomization enthalpy at 298.15 K (kcal/mol): -2203.377999281
Atomization free energy at 298.15 K (kcal/mol): -2022.800989369