Molecule SMILES: CC1CC11CC(O)C1
Rotational constants A, B, C (GHz): 4.59809, 1.21239, 1.11915
Dipole moment mu (Debye): 1.5112
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3343
Electronic spatial extent r2 (Bohr^2): 1137.4191
Zero-point vibrational energy (Hartree): 0.176258
Internal energy at 0 K (Hartree): -348.981112
Internal energy at 298.15 K (Hartree): -348.972663
Enthalpy at 298.15 K (Hartree): -348.971719
Free energy at 298.15 K (Hartree): -349.013801
Heat capacity at 298.15 K (cal/mol K): 32.419
Atomization energy at 0 K (kcal/mol): -1873.649630177
Atomization energy at 298.15 K (kcal/mol): -1886.1232540791
Atomization enthalpy at 298.15 K (kcal/mol): -1897.385785611
Atomization free energy at 298.15 K (kcal/mol): -1740.6635303341