Molecule SMILES: OCC1C2CC2C2CC12
Rotational constants A, B, C (GHz): 2.76036, 1.4419, 1.1447
Dipole moment mu (Debye): 1.7357
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1133.6598
Zero-point vibrational energy (Hartree): 0.18476
Internal energy at 0 K (Hartree): -387.06207
Internal energy at 298.15 K (Hartree): -387.054089
Enthalpy at 298.15 K (Hartree): -387.053145
Free energy at 298.15 K (Hartree): -387.094501
Heat capacity at 298.15 K (cal/mol K): 32.346
Atomization energy at 0 K (kcal/mol): -2020.6034528511
Atomization energy at 298.15 K (kcal/mol): -2034.259931218
Atomization enthalpy at 298.15 K (kcal/mol): -2046.114831246
Atomization free energy at 298.15 K (kcal/mol): -1878.328337281