Molecule SMILES: CC(C)CC1OC1(C)C
Rotational constants A, B, C (GHz): 3.31077, 0.81354, 0.7212
Dipole moment mu (Debye): 1.5902
Isotropic polarizability alpha (Bohr^3): 90.4
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1727.392
Zero-point vibrational energy (Hartree): 0.225489
Internal energy at 0 K (Hartree): -389.495811
Internal energy at 298.15 K (Hartree): -389.484476
Enthalpy at 298.15 K (Hartree): -389.483532
Free energy at 298.15 K (Hartree): -389.532703
Heat capacity at 298.15 K (cal/mol K): 41.642
Atomization energy at 0 K (kcal/mol): -2292.0945941921
Atomization energy at 298.15 K (kcal/mol): -2307.200618349
Atomization enthalpy at 298.15 K (kcal/mol): -2321.427502397
Atomization free energy at 298.15 K (kcal/mol): -2125.8768727271