Molecule SMILES: C1C2CC11CCOC21
Rotational constants A, B, C (GHz): 4.07941, 2.1822, 1.89968
Dipole moment mu (Debye): 1.5273
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3384
Electronic spatial extent r2 (Bohr^2): 773.4394
Zero-point vibrational energy (Hartree): 0.156638
Internal energy at 0 K (Hartree): -347.734499
Internal energy at 298.15 K (Hartree): -347.728391
Enthalpy at 298.15 K (Hartree): -347.727447
Free energy at 298.15 K (Hartree): -347.764559
Heat capacity at 298.15 K (cal/mol K): 25.242
Atomization energy at 0 K (kcal/mol): -1719.2403730741
Atomization energy at 298.15 K (kcal/mol): -1731.4058900571
Atomization enthalpy at 298.15 K (kcal/mol): -1741.482429579
Atomization free energy at 298.15 K (kcal/mol): -1597.9755138421