Molecule SMILES: OC1CC11CC2(O)CC12
Rotational constants A, B, C (GHz): 3.70733, 1.05976, 1.05113
Dipole moment mu (Debye): 2.1542
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1218.5729
Zero-point vibrational energy (Hartree): 0.157817
Internal energy at 0 K (Hartree): -422.966119
Internal energy at 298.15 K (Hartree): -422.957507
Enthalpy at 298.15 K (Hartree): -422.956563
Free energy at 298.15 K (Hartree): -422.998968
Heat capacity at 298.15 K (cal/mol K): 33.914
Atomization energy at 0 K (kcal/mol): -1824.0601039431
Atomization energy at 298.15 K (kcal/mol): -1835.5428911341
Atomization enthalpy at 298.15 K (kcal/mol): -1846.211799152
Atomization free energy at 298.15 K (kcal/mol): -1695.1622252351