Molecule SMILES: CC1CCC(=O)OC1C
Rotational constants A, B, C (GHz): 2.74661, 1.30887, 1.02071
Dipole moment mu (Debye): 4.562
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1233.4074
Zero-point vibrational energy (Hartree): 0.182911
Internal energy at 0 K (Hartree): -424.284729
Internal energy at 298.15 K (Hartree): -424.27567
Enthalpy at 298.15 K (Hartree): -424.274726
Free energy at 298.15 K (Hartree): -424.318517
Heat capacity at 298.15 K (cal/mol K): 34.479
Atomization energy at 0 K (kcal/mol): -2023.6481265191
Atomization energy at 298.15 K (kcal/mol): -2036.6275226751
Atomization enthalpy at 298.15 K (kcal/mol): -2048.482422703
Atomization free energy at 298.15 K (kcal/mol): -1881.96851699