Molecule SMILES: CC12CCC1(O)CC2=O
Rotational constants A, B, C (GHz): 2.20439, 1.57421, 1.44551
Dipole moment mu (Debye): 3.2076
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1044.5564
Zero-point vibrational energy (Hartree): 0.156936
Internal energy at 0 K (Hartree): -423.02542
Internal energy at 298.15 K (Hartree): -423.016312
Enthalpy at 298.15 K (Hartree): -423.015368
Free energy at 298.15 K (Hartree): -423.059154
Heat capacity at 298.15 K (cal/mol K): 34.319
Atomization energy at 0 K (kcal/mol): -1861.2720151521
Atomization energy at 298.15 K (kcal/mol): -1872.4435578791
Atomization enthalpy at 298.15 K (kcal/mol): -1883.1124658971
Atomization free energy at 298.15 K (kcal/mol): -1732.929481909