Molecule SMILES: OC12CC1(CC=O)OC2
Rotational constants A, B, C (GHz): 3.33692, 1.03096, 0.91531
Dipole moment mu (Debye): 3.4883
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1280.1437
Zero-point vibrational energy (Hartree): 0.132913
Internal energy at 0 K (Hartree): -458.917929
Internal energy at 298.15 K (Hartree): -458.908981
Enthalpy at 298.15 K (Hartree): -458.908037
Free energy at 298.15 K (Hartree): -458.952754
Heat capacity at 298.15 K (cal/mol K): 32.258
Atomization energy at 0 K (kcal/mol): -1657.4872123841
Atomization energy at 298.15 K (kcal/mol): -1666.9814235541
Atomization enthalpy at 298.15 K (kcal/mol): -1676.464339562
Atomization free energy at 298.15 K (kcal/mol): -1542.9442295601