Molecule SMILES: C1CC1OC2CC(=O)C2
Rotational constants A, B, C (GHz): 5.2105, 0.80223, 0.73529
Dipole moment mu (Debye): 2.9569
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1529.4506
Zero-point vibrational energy (Hartree): 0.157119
Internal energy at 0 K (Hartree): -423.006236
Internal energy at 298.15 K (Hartree): -422.997486
Enthalpy at 298.15 K (Hartree): -422.996542
Free energy at 298.15 K (Hartree): -423.040731
Heat capacity at 298.15 K (cal/mol K): 32.654
Atomization energy at 0 K (kcal/mol): -1849.2338824961
Atomization energy at 298.15 K (kcal/mol): -1860.630073445
Atomization enthalpy at 298.15 K (kcal/mol): -1871.298981463
Atomization free energy at 298.15 K (kcal/mol): -1721.368883602