Molecule SMILES: C1OC23CC4CC12CC34
Rotational constants A, B, C (GHz): 2.85122, 2.052, 1.83627
Dipole moment mu (Debye): 1.7605
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 859.4298
Zero-point vibrational energy (Hartree): 0.16236
Internal energy at 0 K (Hartree): -385.806973
Internal energy at 298.15 K (Hartree): -385.800835
Enthalpy at 298.15 K (Hartree): -385.799891
Free energy at 298.15 K (Hartree): -385.836918
Heat capacity at 298.15 K (cal/mol K): 27.194
Atomization energy at 0 K (kcal/mol): -1860.8704093921
Atomization energy at 298.15 K (kcal/mol): -1873.9062813581
Atomization enthalpy at 298.15 K (kcal/mol): -1884.575189376
Atomization free energy at 298.15 K (kcal/mol): -1730.40626822