Molecule SMILES: CC12C3CC1CC23C=O
Rotational constants A, B, C (GHz): 2.63214, 1.49288, 1.24185
Dipole moment mu (Debye): 3.6329
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1086.9221
Zero-point vibrational energy (Hartree): 0.159141
Internal energy at 0 K (Hartree): -385.861795
Internal energy at 298.15 K (Hartree): -385.853698
Enthalpy at 298.15 K (Hartree): -385.852754
Free energy at 298.15 K (Hartree): -385.89431
Heat capacity at 298.15 K (cal/mol K): 31.239
Atomization energy at 0 K (kcal/mol): -1895.27170779
Atomization energy at 298.15 K (kcal/mol): -1907.0782896251
Atomization enthalpy at 298.15 K (kcal/mol): -1917.747197643
Atomization free energy at 298.15 K (kcal/mol): -1766.4202647481