Molecule SMILES: CC1CC2C(O)C2C1
Rotational constants A, B, C (GHz): 3.48132, 1.5957, 1.56481
Dipole moment mu (Debye): 1.3177
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 952.033
Zero-point vibrational energy (Hartree): 0.178447
Internal energy at 0 K (Hartree): -349.003454
Internal energy at 298.15 K (Hartree): -348.99568
Enthalpy at 298.15 K (Hartree): -348.994736
Free energy at 298.15 K (Hartree): -349.035333
Heat capacity at 298.15 K (cal/mol K): 30.652
Atomization energy at 0 K (kcal/mol): -1887.669436255
Atomization energy at 298.15 K (kcal/mol): -1900.5666287321
Atomization enthalpy at 298.15 K (kcal/mol): -1911.829160264
Atomization free energy at 298.15 K (kcal/mol): -1754.175054122