Molecule SMILES: CC12CCC1C(O)CC2
Rotational constants A, B, C (GHz): 2.54429, 1.43359, 1.211
Dipole moment mu (Debye): 1.571
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1161.9708
Zero-point vibrational energy (Hartree): 0.207015
Internal energy at 0 K (Hartree): -388.300621
Internal energy at 298.15 K (Hartree): -388.291817
Enthalpy at 298.15 K (Hartree): -388.290873
Free energy at 298.15 K (Hartree): -388.333537
Heat capacity at 298.15 K (cal/mol K): 35.363
Atomization energy at 0 K (kcal/mol): -2169.953732396
Atomization energy at 298.15 K (kcal/mol): -2184.8708763441
Atomization enthalpy at 298.15 K (kcal/mol): -2197.911768382
Atomization free energy at 298.15 K (kcal/mol): -2014.6119969191