Molecule SMILES: C1CC1OC2(CC2)C=O
Rotational constants A, B, C (GHz): 3.33217, 1.03702, 0.92016
Dipole moment mu (Debye): 2.479
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1324.8425
Zero-point vibrational energy (Hartree): 0.156559
Internal energy at 0 K (Hartree): -422.994267
Internal energy at 298.15 K (Hartree): -422.985211
Enthalpy at 298.15 K (Hartree): -422.984267
Free energy at 298.15 K (Hartree): -423.028839
Heat capacity at 298.15 K (cal/mol K): 33.514
Atomization energy at 0 K (kcal/mol): -1841.723227275
Atomization energy at 298.15 K (kcal/mol): -1852.9274004701
Atomization enthalpy at 298.15 K (kcal/mol): -1863.596308488
Atomization free energy at 298.15 K (kcal/mol): -1713.906546574