Molecule SMILES: CC1CC11OC2CCC12
Rotational constants A, B, C (GHz): 3.11074, 1.27396, 1.24281
Dipole moment mu (Debye): 1.5322
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1155.4313
Zero-point vibrational energy (Hartree): 0.182299
Internal energy at 0 K (Hartree): -387.046075
Internal energy at 298.15 K (Hartree): -387.03763
Enthalpy at 298.15 K (Hartree): -387.036686
Free energy at 298.15 K (Hartree): -387.079214
Heat capacity at 298.15 K (cal/mol K): 32.891
Atomization energy at 0 K (kcal/mol): -2010.566446396
Atomization energy at 298.15 K (kcal/mol): -2023.931760587
Atomization enthalpy at 298.15 K (kcal/mol): -2035.786660615
Atomization free energy at 298.15 K (kcal/mol): -1868.735607198