Molecule SMILES: C1C2OC3C4CCC12C34
Rotational constants A, B, C (GHz): 2.64432, 2.21966, 1.63094
Dipole moment mu (Debye): 1.4679
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 887.8798
Zero-point vibrational energy (Hartree): 0.162601
Internal energy at 0 K (Hartree): -385.853487
Internal energy at 298.15 K (Hartree): -385.847099
Enthalpy at 298.15 K (Hartree): -385.846155
Free energy at 298.15 K (Hartree): -385.883783
Heat capacity at 298.15 K (cal/mol K): 27.671
Atomization energy at 0 K (kcal/mol): -1890.058363018
Atomization energy at 298.15 K (kcal/mol): -1902.937357734
Atomization enthalpy at 298.15 K (kcal/mol): -1913.606265752
Atomization free energy at 298.15 K (kcal/mol): -1759.814477505