Molecule SMILES: OC1CC11CC2(CC2)O1
Rotational constants A, B, C (GHz): 4.13758, 1.0288, 0.96354
Dipole moment mu (Debye): 1.407
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1284.7372
Zero-point vibrational energy (Hartree): 0.157274
Internal energy at 0 K (Hartree): -422.966313
Internal energy at 298.15 K (Hartree): -422.957743
Enthalpy at 298.15 K (Hartree): -422.956798
Free energy at 298.15 K (Hartree): -422.999641
Heat capacity at 298.15 K (cal/mol K): 33.377
Atomization energy at 0 K (kcal/mol): -1824.1818406891
Atomization energy at 298.15 K (kcal/mol): -1835.6909832581
Atomization enthalpy at 298.15 K (kcal/mol): -1846.359263767
Atomization free energy at 298.15 K (kcal/mol): -1695.5845387921