Molecule SMILES: CC12C3C1C1C3OCC21
Rotational constants A, B, C (GHz): 2.98756, 1.87071, 1.58611
Dipole moment mu (Debye): 1.715
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0959
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 921.7762
Zero-point vibrational energy (Hartree): 0.161408
Internal energy at 0 K (Hartree): -385.849224
Internal energy at 298.15 K (Hartree): -385.842397
Enthalpy at 298.15 K (Hartree): -385.841453
Free energy at 298.15 K (Hartree): -385.880052
Heat capacity at 298.15 K (cal/mol K): 28.427
Atomization energy at 0 K (kcal/mol): -1887.3832921511
Atomization energy at 298.15 K (kcal/mol): -1899.9868104161
Atomization enthalpy at 298.15 K (kcal/mol): -1910.655718434
Atomization free energy at 298.15 K (kcal/mol): -1757.4732414261