Molecule SMILES: CC1OCC2(CC2)C1=O
Rotational constants A, B, C (GHz): 2.71418, 1.5092, 1.15108
Dipole moment mu (Debye): 1.9563
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1116.8189
Zero-point vibrational energy (Hartree): 0.158904
Internal energy at 0 K (Hartree): -423.042421
Internal energy at 298.15 K (Hartree): -423.033833
Enthalpy at 298.15 K (Hartree): -423.032889
Free energy at 298.15 K (Hartree): -423.075897
Heat capacity at 298.15 K (cal/mol K): 32.246
Atomization energy at 0 K (kcal/mol): -1871.9402956611
Atomization energy at 298.15 K (kcal/mol): -1883.4381430681
Atomization enthalpy at 298.15 K (kcal/mol): -1894.107051086
Atomization free energy at 298.15 K (kcal/mol): -1743.435865096