Molecule SMILES: CC1CC11C2CC1C2=O
Rotational constants A, B, C (GHz): 3.47153, 1.25063, 1.11356
Dipole moment mu (Debye): 3.184
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1153.7692
Zero-point vibrational energy (Hartree): 0.158735
Internal energy at 0 K (Hartree): -385.839489
Internal energy at 298.15 K (Hartree): -385.831384
Enthalpy at 298.15 K (Hartree): -385.83044
Free energy at 298.15 K (Hartree): -385.871999
Heat capacity at 298.15 K (cal/mol K): 31.719
Atomization energy at 0 K (kcal/mol): -1881.2744920361
Atomization energy at 298.15 K (kcal/mol): -1893.0760537991
Atomization enthalpy at 298.15 K (kcal/mol): -1903.744961817
Atomization free energy at 298.15 K (kcal/mol): -1752.4199114491