Molecule SMILES: CC1CC2(CC1C2)C=O
Rotational constants A, B, C (GHz): 3.14247, 1.2406, 1.0769
Dipole moment mu (Debye): 2.8384
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1201.9829
Zero-point vibrational energy (Hartree): 0.18345
Internal energy at 0 K (Hartree): -387.098286
Internal energy at 298.15 K (Hartree): -387.089984
Enthalpy at 298.15 K (Hartree): -387.08904
Free energy at 298.15 K (Hartree): -387.131143
Heat capacity at 298.15 K (cal/mol K): 32.582
Atomization energy at 0 K (kcal/mol): -2043.329318795
Atomization energy at 298.15 K (kcal/mol): -2056.7843667731
Atomization enthalpy at 298.15 K (kcal/mol): -2068.639266801
Atomization free energy at 298.15 K (kcal/mol): -1901.3215220591