Molecule SMILES: CC1C2OCC12C=O
Rotational constants A, B, C (GHz): 3.52557, 1.68766, 1.40913
Dipole moment mu (Debye): 2.7401
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 915.219
Zero-point vibrational energy (Hartree): 0.12926
Internal energy at 0 K (Hartree): -383.708554
Internal energy at 298.15 K (Hartree): -383.700925
Enthalpy at 298.15 K (Hartree): -383.699981
Free energy at 298.15 K (Hartree): -383.740517
Heat capacity at 298.15 K (cal/mol K): 27.864
Atomization energy at 0 K (kcal/mol): -1566.62641922
Atomization energy at 298.15 K (kcal/mol): -1576.059762017
Atomization enthalpy at 298.15 K (kcal/mol): -1584.950309529
Atomization free energy at 298.15 K (kcal/mol): -1459.670647715