Molecule SMILES: CC1CC2CC2C11CO1
Rotational constants A, B, C (GHz): 2.25614, 1.72051, 1.31667
Dipole moment mu (Debye): 1.6735
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1078.3774
Zero-point vibrational energy (Hartree): 0.183444
Internal energy at 0 K (Hartree): -387.072714
Internal energy at 298.15 K (Hartree): -387.064531
Enthalpy at 298.15 K (Hartree): -387.063587
Free energy at 298.15 K (Hartree): -387.10513
Heat capacity at 298.15 K (cal/mol K): 32.745
Atomization energy at 0 K (kcal/mol): -2027.2826586471
Atomization energy at 298.15 K (kcal/mol): -2040.8123801961
Atomization enthalpy at 298.15 K (kcal/mol): -2052.667280224
Atomization free energy at 298.15 K (kcal/mol): -1884.998130442