Molecule SMILES: CCC1C2C(=O)CC12O
Rotational constants A, B, C (GHz): 1.95867, 1.52332, 1.01802
Dipole moment mu (Debye): 2.4255
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1228.071
Zero-point vibrational energy (Hartree): 0.157481
Internal energy at 0 K (Hartree): -423.017638
Internal energy at 298.15 K (Hartree): -423.008616
Enthalpy at 298.15 K (Hartree): -423.007672
Free energy at 298.15 K (Hartree): -423.051581
Heat capacity at 298.15 K (cal/mol K): 34.145
Atomization energy at 0 K (kcal/mol): -1856.388740114
Atomization energy at 298.15 K (kcal/mol): -1867.6142486151
Atomization enthalpy at 298.15 K (kcal/mol): -1878.2831566331
Atomization free energy at 298.15 K (kcal/mol): -1728.1773562521