Molecule SMILES: C1CC11C2CC2C11CO1
Rotational constants A, B, C (GHz): 2.12275, 2.04999, 1.31392
Dipole moment mu (Debye): 1.659
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1026.6982
Zero-point vibrational energy (Hartree): 0.159022
Internal energy at 0 K (Hartree): -385.818905
Internal energy at 298.15 K (Hartree): -385.811226
Enthalpy at 298.15 K (Hartree): -385.810282
Free energy at 298.15 K (Hartree): -385.850795
Heat capacity at 298.15 K (cal/mol K): 30.957
Atomization energy at 0 K (kcal/mol): -1868.35784678
Atomization energy at 298.15 K (kcal/mol): -1880.4267273771
Atomization enthalpy at 298.15 K (kcal/mol): -1891.095635395
Atomization free energy at 298.15 K (kcal/mol): -1739.1142106131