Molecule SMILES: CC1OC1C(=O)C1CC1
Rotational constants A, B, C (GHz): 3.74871, 0.95306, 0.90664
Dipole moment mu (Debye): 3.4981
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1374.925
Zero-point vibrational energy (Hartree): 0.157571
Internal energy at 0 K (Hartree): -423.013806
Internal energy at 298.15 K (Hartree): -423.004687
Enthalpy at 298.15 K (Hartree): -423.003743
Free energy at 298.15 K (Hartree): -423.048544
Heat capacity at 298.15 K (cal/mol K): 33.239
Atomization energy at 0 K (kcal/mol): -1853.984125626
Atomization energy at 298.15 K (kcal/mol): -1865.148765754
Atomization enthalpy at 298.15 K (kcal/mol): -1875.817673772
Atomization free energy at 298.15 K (kcal/mol): -1726.2716114191