Molecule SMILES: CCC1(CCC1)C(=O)C
Rotational constants A, B, C (GHz): 1.87593, 1.48331, 1.17947
Dipole moment mu (Debye): 2.6416
Isotropic polarizability alpha (Bohr^3): 85.35
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1241.5352
Zero-point vibrational energy (Hartree): 0.203842
Internal energy at 0 K (Hartree): -388.309782
Internal energy at 298.15 K (Hartree): -388.299463
Enthalpy at 298.15 K (Hartree): -388.298519
Free energy at 298.15 K (Hartree): -388.345312
Heat capacity at 298.15 K (cal/mol K): 37.929
Atomization energy at 0 K (kcal/mol): -2175.702342345
Atomization energy at 298.15 K (kcal/mol): -2189.6688101581
Atomization enthalpy at 298.15 K (kcal/mol): -2202.709702196
Atomization free energy at 298.15 K (kcal/mol): -2022.0009153941